| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA172745
Max Phase: Preclinical
Molecular Formula: C10H12N2
Molecular Weight: 160.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(C)c(C)ccc2[nH]1
Standard InChI: InChI=1S/C10H12N2/c1-6-4-5-9-10(7(6)2)12-8(3)11-9/h4-5H,1-3H3,(H,11,12)
Standard InChI Key: MQOSRBNWLNRDOU-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: 160.22 | Molecular Weight (Monoisotopic): 160.1000 | AlogP: 2.49 | #Rotatable Bonds: 0 |
| 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: 13.45 | CX Basic pKa: 7.05 | CX LogP: 2.41 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.63 | Np Likeness Score: -1.28 |
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):