| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA354514
Max Phase: Preclinical
Molecular Formula: C14H10Cl2N2O
Molecular Weight: 293.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cccc(OCc2nc3ccccc3[nH]2)c1Cl
Standard InChI: InChI=1S/C14H10Cl2N2O/c15-9-4-3-7-12(14(9)16)19-8-13-17-10-5-1-2-6-11(10)18-13/h1-7H,8H2,(H,17,18)
Standard InChI Key: IZUNHOUXVBCJCD-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: 293.15 | Molecular Weight (Monoisotopic): 292.0170 | AlogP: 4.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.17 | CX Basic pKa: 4.76 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -1.67 |
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] |
Source
Source(1):