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| Targets |
LCN2[1].
ZINC00640089 targets Lipocalin-2 (LCN2) as a specific inhibitor. LCN2 is a lipid carrier protein involved in various biological processes including inflammation, iron metabolism, and cancer progression. By inhibiting LCN2, ZINC00640089 inhibits cell proliferation and cell viability. The compound reduces AKT phosphorylation levels in SUM149 cells, indicating effects on cell survival signaling pathways. The compound's mechanism involves inhibition of LCN2-mediated signaling. It is a valuable tool for studying LCN2 function. |
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| ln Vitro |
ZINC00640089 (0.01-100 µM; 72 h) inhibits SUM149 cell survival and proliferation[1].
In vitro studies demonstrate that ZINC00640089 is a specific Lipocalin-2 (LCN2) inhibitor. The compound inhibits cell proliferation and cell viability in SUM149 cells. It reduces AKT phosphorylation levels, indicating effects on cell survival signaling pathways. As a selective LCN2 inhibitor, it is a valuable research tool for studying LCN2 function in inflammation, cancer, and metabolism. The compound is widely used in virtual screening for drug discovery. Detailed in vitro characterization data are available in the primary literature. |
| ln Vivo |
In vivo studies of ZINC00640089 are limited in publicly available literature, as the compound is primarily characterized through in vitro assays. Given its role as a specific LCN2 inhibitor and its effects on cell proliferation and AKT phosphorylation, the compound may have potential for in vivo investigations of LCN2-related pathologies including cancer and inflammation. However, specific in vivo efficacy data and animal model studies have not been extensively reported in the available sources. Further research is needed to establish its in vivo activity profile.
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| Enzyme Assay |
For LCN2 binding and inhibition assays, recombinant LCN2 protein or cell lysates from LCN2-expressing cells are incubated with varying concentrations of ZINC00640089. Binding affinity is assessed using surface plasmon resonance (SPR) or isothermal titration calorimetry (ITC). For functional assays, LCN2 activity is measured using appropriate substrates or by assessing downstream signaling (e.g., AKT phosphorylation). IC50 values are calculated from dose-response curves. For cell-based assays, SUM149 cells or other LCN2-expressing cell lines are treated with compound and cell proliferation (MTT assay), cell viability, and AKT phosphorylation (Western blot) are assessed. Assays are performed in replicate with vehicle controls.
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| Cell Assay |
Viability Assay[1]
Cell Types: SUM149 cells Tested Concentrations: 0.01-100 µM Incubation Duration: 72 h Experimental Results: diminished cell viability at concentrations of 1 µM or lower. Western Blot Analysis[1] Cell Types: SUM149 cells Tested Concentrations: 1, 10 µM Incubation Duration: 15 min, 1 h, 24 h Experimental Results: diminished the p-Akt protein levels 15 min and 1 h and changes in the p-Akt protein levels were not observed at 24 h. For in vitro cellular assays, SUM149 cells or other LCN2-expressing cell lines are cultured in appropriate media under standard conditions (37°C, 5% CO2). ZINC00640089 is dissolved in DMSO and diluted in culture medium to desired concentrations. Cells are treated with compound for specified durations. Cell proliferation is assessed using MTT, CCK-8, or ATP-luminescence assays. Cell viability is assessed using trypan blue exclusion or similar assays. AKT phosphorylation levels are measured by Western blot or ELISA. Each concentration is tested in replicate wells with vehicle controls. IC50 values are calculated from dose-response curves. |
| Animal Protocol |
For in vivo animal studies of ZINC00640089, no specific protocols have been published in the available literature. For general in vivo administration of LCN2 inhibitors, compounds are typically formulated in suitable vehicles (e.g., DMSO/PEG300/saline) and administered via oral gavage, intraperitoneal (i.p.) injection, or intravenous (i.v.) injection. Dosing regimens vary by study objective. For cancer models, tumor-bearing animals may be treated with compound and tumor growth is monitored. Blood and tissue samples may be collected for pharmacokinetic analysis. All procedures must follow institutional animal care and use committee guidelines.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of ZINC00640089 are characteristic of a small-molecule LCN2 inhibitor. The compound has a molecular weight of 370.32, formula C20H13F3N2O2, and CAS number 667880-11-7. Purity: ≥98%. Storage: long-term storage in a cool, dry place. Solubility: soluble in DMSO and other organic solvents. The compound is a selective LCN2 inhibitor. Specific pharmacokinetic parameters such as half-life, clearance, and bioavailability are not extensively reported. It is for research use only.
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| Toxicity/Toxicokinetics |
According to available safety information, ZINC00640089 is intended for research use only and not for human therapeutic applications. Standard laboratory safety precautions should be followed when handling this compound, including the use of appropriate personal protective equipment (gloves, lab coat, safety goggles). The compound should be handled in a well-ventilated area. Avoid dust formation and inhalation. In case of skin contact, wash with plenty of soap and water. In case of eye contact, rinse cautiously with water for several minutes. No clinical toxicity data are available.
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| References | |
| Additional Infomation |
ZINC00640089 is a specific Lipocalin-2 (LCN2) inhibitor with molecular weight 370.32 and formula C20H13F3N2O2. It inhibits cell proliferation and cell viability and reduces AKT phosphorylation in SUM149 cells. The compound is widely used in virtual screening for drug discovery. It is for research use only with no clinical development or regulatory approvals reported.
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| Molecular Formula |
C20H13F3N2O2
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| Molecular Weight |
370.324635267258
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| Exact Mass |
370.092
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| CAS # |
667880-11-7
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| PubChem CID |
989246
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
4.1
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
27
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| Complexity |
594
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| Defined Atom Stereocenter Count |
0
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| SMILES |
N1(CC(NC2=CC=CC=C2C(F)(F)F)=O)C2=C3C(C=CC=C3C1=O)=CC=C2
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| InChi Key |
BJLGMVSRCCPPDE-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C20H13F3N2O2/c21-20(22,23)14-8-1-2-9-15(14)24-17(26)11-25-16-10-4-6-12-5-3-7-13(18(12)16)19(25)27/h1-10H,11H2,(H,24,26)
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| Chemical Name |
2-(2-oxobenzo[cd]indol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
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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: 12.5 mg/mL (33.75 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 | 2.7004 mL | 13.5018 mL | 27.0037 mL | |
| 5 mM | 0.5401 mL | 2.7004 mL | 5.4007 mL | |
| 10 mM | 0.2700 mL | 1.3502 mL | 2.7004 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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