| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA170509
Max Phase: Preclinical
Molecular Formula: C12H16N2
Molecular Weight: 188.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nc2cc(C)c(C)cc2[nH]1
Standard InChI: InChI=1S/C12H16N2/c1-4-5-12-13-10-6-8(2)9(3)7-11(10)14-12/h6-7H,4-5H2,1-3H3,(H,13,14)
Standard InChI Key: CEBIUPNWQBWRSS-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: 188.27 | Molecular Weight (Monoisotopic): 188.1313 | AlogP: 3.13 | #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: 13.03 | CX Basic pKa: 6.81 | CX LogP: 3.55 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.77 | Np Likeness Score: -1.46 |
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):