| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA172114
Max Phase: Preclinical
Molecular Formula: C14H10ClN3O
Molecular Weight: 271.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(Cl)cc2nc[nH]c12)c1ccccc1
Standard InChI: InChI=1S/C14H10ClN3O/c15-10-6-11-13(17-8-16-11)12(7-10)18-14(19)9-4-2-1-3-5-9/h1-8H,(H,16,17)(H,18,19)
Standard InChI Key: QSUMIZFLYJMSKW-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: 271.71 | Molecular Weight (Monoisotopic): 271.0512 | AlogP: 3.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.42 | CX Basic pKa: 5.68 | CX LogP: 2.96 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -1.40 |
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):