| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA171977
Max Phase: Preclinical
Molecular Formula: C16H16N2
Molecular Weight: 236.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Cc2nc3ccccc3[nH]2)c1C
Standard InChI: InChI=1S/C16H16N2/c1-11-6-5-7-13(12(11)2)10-16-17-14-8-3-4-9-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)
Standard InChI Key: MYWFXZFJGXDAFG-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: 236.32 | Molecular Weight (Monoisotopic): 236.1313 | AlogP: 3.77 | #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: 12.25 | CX Basic pKa: 5.88 | CX LogP: 4.24 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -1.27 |
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):