| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA262400
Max Phase: Preclinical
Molecular Formula: C15H13N3O
Molecular Weight: 251.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2cc(NC(=O)c3ccccc3)ccc2[nH]1
Standard InChI: InChI=1S/C15H13N3O/c1-10-16-13-8-7-12(9-14(13)17-10)18-15(19)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)(H,18,19)
Standard InChI Key: GAUMEAGMJMAADQ-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: 251.29 | Molecular Weight (Monoisotopic): 251.1059 | AlogP: 3.12 | #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: 12.72 | CX Basic pKa: 6.31 | CX LogP: 2.47 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -1.84 |
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):