ID: ALA379643
Chembl Id: CHEMBL379643
PubChem CID: 16082808
Max Phase: Preclinical
Molecular Formula: C11H12N2O
Molecular Weight: 188.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc([C@H]2O[C@@H]2C2=NCCN2)cc1
Standard InChI: InChI=1S/C11H12N2O/c1-2-4-8(5-3-1)9-10(14-9)11-12-6-7-13-11/h1-5,9-10H,6-7H2,(H,12,13)/t9-,10+/m1/s1
Standard InChI Key: PVABDORBZQHXOD-ZJUUUORDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 188.23 | Molecular Weight (Monoisotopic): 188.0950 | AlogP: 1.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.92 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.60 | CX LogP: 1.02 | CX LogD: -0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: 0.58 |
| 1. Gentili F, Pizzinat N, Ordener C, Marchal-Victorion S, Maurel A, Hofmann R, Renard P, Delagrange P, Pigini M, Parini A, Giannella M.. (2006) 3-[5-(4,5-dihydro-1H-imidazol-2-yl)-furan-2-yl]phenylamine (Amifuraline), a promising reversible and selective peripheral MAO-A inhibitor., 49 (18): [PMID:16942031] [10.1021/jm060605r] |
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