| Size | Price | Stock | Qty |
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| 100mg |
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| 500mg |
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| Other Sizes |
| Targets |
Kd: 6 µM (N-domain of cardiac troponin C (cTnC)) Kd: 10 µM (cNTnC–cSp chimera)[1]
The primary target of 3-Chlorodiphenylamine is cardiac troponin C (cTnC), the calcium-binding subunit of the troponin complex in cardiac muscle. By binding to the N-terminal domain of cTnC with a Kd of 6 µM, the compound increases the sensitivity of the contractile proteins to calcium. This calcium-sensitizing effect enhances myocardial contractility without increasing intracellular calcium concentrations, which may offer therapeutic advantages in the treatment of heart failure. 3-Chlorodiphenylamine is a high-affinity myocardial Ca2+ sensitizer. |
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| ln Vitro |
3-Chlorodiphenylamine has a strong affinity (Kd=10 µM) for a chimeric protein that consists of the switch region of cTnI (cNTnC–cSp chimera) and the regulatory N-domain of cTnC (cNTnC)[1]. Without changing the peak or resting forces in skinned ventricular trabeculae, 3-chlorodiphenylamine (100 µM) causes a 1.5-fold increase in the Ca2+ sensitivity of force development[1]. 3-Chlorodiphenylamine (25-100 µM) concentration-dependently improves the Ca2+ sensitivity of the N-domain of intact cTnC after reconstitution into the cTn complex (cTnC complexed with cTnI and cTnT). It displays pCa50s of 6.39±0.01, 6.65±0.01, and 6.73±0.02 when 25, 50, and 100 µM are present. 3-Chlorodiphenylamine in that order[1].
In vitro, 3-Chlorodiphenylamine acts as a calcium sensitizer by binding to cardiac troponin C. Its binding affinity for cTnC is characterized by a Kd of 6 µM. The compound's small molecular volume may contribute to its ability to access the binding site on cTnC. 3-Chlorodiphenylamine can be used as an intermediate in the synthesis of dyes and pharmaceuticals. It has also been studied in the context of soil remediation, where it can be rinsed from polluted soil using biosurfactants. |
| ln Vivo |
In vivo, 3-Chlorodiphenylamine has the potential to enhance myocardial contractility by increasing the sensitivity of the contractile apparatus to calcium. This could be beneficial in the treatment of heart failure, where contractility is impaired. However, detailed in vivo efficacy and safety data are not extensively reported in the available literature. The compound's primary use is as a research tool for studying cardiac contractility and as a chemical intermediate.
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| Enzyme Assay |
In vitro assays for 3-Chlorodiphenylamine typically involve measuring its binding affinity to cardiac troponin C (cTnC) using techniques such as surface plasmon resonance (SPR) or isothermal titration calorimetry (ITC). The binding affinity is characterized by the dissociation constant (Kd), which has been reported as 6 µM. Functional assays using skinned cardiac muscle fibers or isolated myofibrils can measure the compound's effect on calcium sensitivity of force development. The compound's ability to enhance contractility at submaximal calcium concentrations is assessed by measuring force-pCa relationships.
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| Cell Assay |
Cellular assays for 3-Chlorodiphenylamine typically involve the use of isolated cardiomyocytes. Cells are treated with the compound, and its effects on contractility are measured using video-based edge detection or sarcomere length tracking systems. The compound's effects on calcium handling can be assessed using fluorescent calcium indicators such as Fura-2 or Fluo-4. The compound's ability to enhance contractility without increasing intracellular calcium levels is a key feature of its calcium-sensitizing mechanism.
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| Animal Protocol |
In vivo animal studies for 3-Chlorodiphenylamine would likely involve the administration of the compound to animal models of heart failure to assess its effects on cardiac function. The compound could be administered via intravenous injection or oral gavage. Endpoints would include hemodynamic measurements such as left ventricular pressure, cardiac output, and ejection fraction, as well as biochemical markers of heart failure. However, specific in vivo study protocols for 3-Chlorodiphenylamine are not detailed in the available literature.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 3-Chlorodiphenylamine are not extensively reported in the available literature. The compound has a molecular weight of 203.67 g/mol and is a small molecule. It is a chemical compound used in various industrial applications. Detailed parameters such as half-life, volume of distribution, and bioavailability are not publicly available and would need to be determined experimentally. The compound's small size and lipophilic nature suggest it may have good oral bioavailability.
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| Toxicity/Toxicokinetics |
There is no specific toxicity data reported for 3-Chlorodiphenylamine in the available literature. As a research chemical intended for laboratory use only, it should be handled with standard safety precautions for handling chemical reagents. The compound is not approved for human therapeutic use. Researchers should consult the material safety data sheet (MSDS) for detailed safety and handling information. Any potential toxicity would need to be assessed through formal toxicological studies if the compound were to be developed further.
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| References | |
| Additional Infomation |
3-Chlorodiphenylamine is a high-affinity myocardial Ca2+ sensitizer with a molecular formula of C12H10ClN and a molecular weight of 203.67 g/mol. It binds to the N-terminal domain of cardiac troponin C (cTnC) with a Kd of 6 µM. The compound is used as a research tool for studying cardiac contractility and as an intermediate in the synthesis of dyes and pharmaceuticals. Its calcium-sensitizing effect enhances myocardial contractility without increasing intracellular calcium concentrations.
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| Molecular Formula |
C12H10CLN
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|---|---|
| Molecular Weight |
203.67
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| Exact Mass |
203.05
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| CAS # |
101-17-7
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| PubChem CID |
7545
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| Appearance |
Colorless to light yellow liquid
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
337.8±0.0 °C at 760 mmHg
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| Melting Point |
112 °C
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| Flash Point |
147.4±23.2 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.643
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| LogP |
3.86
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
14
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| Complexity |
166
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC=C(C=C1)NC2=CC=CC(=C2)Cl
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| InChi Key |
OHHIBZKYXJDQEU-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C12H10ClN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H
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| Chemical Name |
3-chloro-N-phenylaniline
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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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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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 | 4.9099 mL | 24.5495 mL | 49.0990 mL | |
| 5 mM | 0.9820 mL | 4.9099 mL | 9.8198 mL | |
| 10 mM | 0.4910 mL | 2.4550 mL | 4.9099 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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