| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA354972
Max Phase: Preclinical
Molecular Formula: C14H11ClN2
Molecular Weight: 242.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cccc(Cc2nc3ccccc3[nH]2)c1
Standard InChI: InChI=1S/C14H11ClN2/c15-11-5-3-4-10(8-11)9-14-16-12-6-1-2-7-13(12)17-14/h1-8H,9H2,(H,16,17)
Standard InChI Key: IQJMWFVIAPBMBL-UHFFFAOYSA-N
Associated Targets(non-human)
Cytochrome P450 2B1 145 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 242.71 | Molecular Weight (Monoisotopic): 242.0611 | AlogP: 3.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.24 | CX Basic pKa: 5.88 | CX LogP: 3.82 | CX LogD: 3.81 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: -1.61 |
References
| 1. Murray M, Ryan AJ, Little PJ.. (1982) Inhibition of rat hepatic microsomal aminopyrine N-demethylase activity by benzimidazole derivatives. Quantitative structure-activity relationships., 25 (8): [PMID:7120277] [10.1021/jm00350a002] |
| 2. Boggu P, Venkateswararao E, Manickam M, Kwak D, Kim Y, Jung SH.. (2016) Exploration of 2-benzylbenzimidazole scaffold as novel inhibitor of NF-κB., 24 (8): [PMID:26976506] [10.1016/j.bmc.2016.03.012] |
Source
Source(1):