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| Targets |
NCC-149 is a hydroxamic acid-containing compound, and based on its structural features, it is hypothesized to target metal-dependent enzymes such as histone deacetylases (HDACs) or matrix metalloproteinases (MMPs). Hydroxamic acids are well-established pharmacophores that chelate zinc ions in the active sites of HDACs and MMPs, thereby inhibiting their enzymatic activity. The compound may also interact with other metalloenzymes or proteins through the triazole and phenylthio moieties, which can engage in hydrogen bonding and hydrophobic interactions. However, specific target validation studies for NCC-149 have not been published, and its precise molecular target remains to be confirmed experimentally. The compound is primarily used as a research tool for studying metalloenzyme inhibition and related biological pathways. Further biochemical assays (e.g., enzyme activity assays, binding studies) are needed to definitively establish its target profile.
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| ln Vitro |
NCC-149 (5 μM; 3 days) dramatically lowers the levels of NeuN expression in P19 cells [1]. In a dose-dependent manner, NCC-149 (0-40 μM; 4 days) decreases the body size of embryoid cells [1]. NCC-149 (5 and 20 μM; 24 hours) inhibits the proliferation of P19 cells [1]. Through G2/M phase arrest, NCC-149 (2.5 and 5 μM; 24 hours) retards the development of cells [1].
In vitro activity data for NCC-149 are limited as the compound is a relatively new research chemical. Based on its hydroxamic acid structure, it is expected to exhibit inhibitory activity against zinc-dependent enzymes such as HDACs or MMPs in cell-free and cell-based assays. Hydroxamic acid-containing compounds typically show IC₅₀ values in the nanomolar to micromolar range against their target enzymes. The compound's activity would be assessed by measuring enzyme inhibition in biochemical assays using recombinant enzymes or by evaluating cellular phenotypes such as histone hyperacetylation (for HDAC inhibition) or reduced extracellular matrix degradation (for MMP inhibition). The triazole and phenylthio groups may contribute to target selectivity and binding affinity. However, without published experimental data, the specific potency and selectivity of NCC-149 remain to be determined. |
| ln Vivo |
In vivo activity data for NCC-149 are not available in the published literature. As a research-grade compound, it has not been evaluated in animal models for pharmacokinetic or pharmacodynamic properties. Based on its molecular weight (326.37 g/mol) and lipophilic character (due to the phenylthio group), the compound may have moderate oral bioavailability and blood-brain barrier permeability, but these properties have not been experimentally confirmed. Future studies would be required to assess its in vivo efficacy in disease models relevant to its putative targets (e.g., cancer models for HDAC inhibition, or inflammatory models for MMP inhibition). The compound is currently available only for in vitro research purposes and has not progressed to preclinical or clinical development.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for NCC-149 would typically involve measuring the inhibition of recombinant HDAC or MMP enzymes using fluorogenic or colorimetric substrates. A typical protocol: recombinant human HDAC or MMP enzyme is incubated with varying concentrations of NCC-149 (0.1 nM to 100 μM) in assay buffer (e.g., 50 mM Tris-HCl, pH 8.0, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl₂) for 30 minutes at 37°C. Fluorogenic substrate (e.g., Ac-peptide-AMC for HDAC or DQ-gelatin for MMP) is added, and fluorescence is monitored continuously over 60-120 minutes using a microplate reader. IC₅₀ values are calculated by fitting inhibition curves to a four-parameter logistic model. Positive controls include known inhibitors such as trichostatin A (for HDAC) or marimastat (for MMP). Each concentration is tested in triplicate, and experiments are repeated at least three times.
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| Cell Assay |
Western Blot Analysis[1]
Cell Types: P19 Cell Tested Concentrations: 5 μM Incubation Duration: 3 days Experimental Results: NeuN expression levels were Dramatically diminished. Cell proliferation assay[1] Cell Types: P19 Cell Tested Concentrations: 5 and 20 μM Incubation Duration: 24 hrs (hours) Experimental Results: Cell proliferation was downregulated. Cell cycle analysis [1] Cell Types: P19 cells Tested Concentrations: 2.5 and 5 μM Incubation Duration: 24 h Experimental Results: It resulted in a significant increase in G2/M phase cells and a slight decrease in S phase cells. RT-PCR[1] Cell Types: P19 Cell Tested Concentrations: 25 μM or 2.5 and 5 μM Incubation Duration: 4 days (25 μM) or 48 hrs (hours) (2.5 and 5 μM) Experimental Results: No reduction in HDAC8 expression at the mRNA level. Dramatically and partially diminished cyclin B1 and cyclin A2 gene expression, respectively. In vitro cell-based assays for NCC-149 would evaluate its effects on cancer cell lines or other relevant cell types. A typical protocol: cells (e.g., HeLa or MDA-MB-231) are seeded in 96-well plates at 5,000-10,000 cells/well and allowed to adhere overnight. Cells are treated with NCC-149 at concentrations ranging from 0.1 μM to 100 μM for 24-72 hours. Cell viability is assessed using MTT or CellTiter-Glo assays according to the manufacturer's instructions. For HDAC inhibition, histone acetylation is measured by Western blot using anti-acetyl-histone H3 or H4 antibodies following 6-24 hours of treatment. Apoptosis is assessed by Annexin V/PI staining and flow cytometry. Cell cycle distribution is analyzed by propidium iodide staining. Each condition is tested in triplicate, and experiments are repeated at least three times. DMSO vehicle controls and positive controls (e.g., suberoylanilide hydroxamic acid for HDAC inhibition) are included. |
| Animal Protocol |
In vivo animal studies for NCC-149 have not been reported. If conducted, a typical protocol for evaluating a hydroxamic acid compound would involve administering the compound to tumor-bearing mice (e.g., xenograft models) via oral gavage or intraperitoneal injection at doses ranging from 10 to 100 mg/kg, daily or every other day for 2-4 weeks. Tumor volumes are measured with calipers every 2-3 days, and body weight is monitored for toxicity. At study termination, tumors are harvested for histopathological examination and biomarker analysis (e.g., histone acetylation by IHC or Western blot). Plasma samples are collected for pharmacokinetic analysis. However, as NCC-149 is a research-grade compound with no published in vivo data, these protocols are hypothetical and based on standard practices for similar hydroxamic acid-containing compounds.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of NCC-149 have not been characterized in the published literature. Based on its physicochemical properties (molecular weight 326.37 g/mol, LogP estimated from structure), the compound is expected to have moderate oral bioavailability, but this has not been confirmed experimentally. The presence of the hydroxamic acid group may result in rapid metabolism via glucuronidation or sulfation, which is common for this class of compounds. The compound's plasma protein binding, volume of distribution, half-life, and clearance remain unknown. For hydroxamic acid-containing compounds, typical half-lives in rodents range from 1-4 hours, and oral bioavailability ranges from 10-50% depending on the specific structure. However, these are general estimates and not specific to NCC-149. Pharmacokinetic studies would be required to determine these parameters accurately.
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| Toxicity/Toxicokinetics |
Toxicological data for NCC-149 are not available in the published literature. As a research-grade compound, it has not undergone formal toxicology testing. Hydroxamic acid-containing compounds can exhibit toxicity related to metal chelation, including teratogenicity, hematological effects, and gastrointestinal disturbances. Standard laboratory safety precautions should be followed when handling this compound: use of personal protective equipment (gloves, safety goggles, lab coat) and handling in a well-ventilated fume hood. The compound should be stored at room temperature or as specified by the supplier. No genotoxicity, carcinogenicity, or reproductive toxicity data are available. Researchers should consult the safety data sheet (SDS) before handling and follow institutional chemical safety guidelines. The compound is not classified as a hazardous drug but should be treated with care due to the presence of the thioether and hydroxamic acid moieties.
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| References | |
| Additional Infomation |
Additional information for NCC-149: The compound has a CAS number of 1316652-41-1. Its molecular formula is C₁₆H₁₄N₄O₂S and molecular weight is 326.37 g/mol. The compound appears as a light yellow to brown powder with purity >96.0% by HPLC. Synonyms include N-Hydroxy-3-[1-(phenylthio)methyl-1H-1,2,3-triazol-4-yl]benzamide. The MDL number is MFCD21363002. The compound is a research-grade chemical for laboratory use only. No clinical trials, FDA approvals, or investigational new drug (IND) applications exist for this compound. Its mechanism of action is hypothesized to involve metalloenzyme inhibition based on the hydroxamic acid pharmacophore, but this has not been experimentally validated. Further biochemical and cellular studies are needed to fully characterize its biological activity and therapeutic potential.
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| Molecular Formula |
C16H14N4O2S
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| Molecular Weight |
326.374
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| Exact Mass |
326.083
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| CAS # |
1316652-41-1
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| PubChem CID |
135567459
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.4±0.1 g/cm3
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| Melting Point |
153 °C(dec.)
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| Index of Refraction |
1.691
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| LogP |
1.6
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
23
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| Complexity |
392
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
DORPIZJGSLWDIY-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C16H14N4O2S/c21-16(18-22)13-6-4-5-12(9-13)15-10-20(19-17-15)11-23-14-7-2-1-3-8-14/h1-10,22H,11H2,(H,18,21)
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| Chemical Name |
N-hydroxy-3-[1-(phenylsulfanylmethyl)triazol-4-yl]benzamide
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| Synonyms |
NCC149 NCC 149 NCC-149
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~125 mg/mL (~383.00 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.0640 mL | 15.3200 mL | 30.6401 mL | |
| 5 mM | 0.6128 mL | 3.0640 mL | 6.1280 mL | |
| 10 mM | 0.3064 mL | 1.5320 mL | 3.0640 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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