ID: ALA212894
Chembl Id: CHEMBL212894
PubChem CID: 16082810
Max Phase: Preclinical
Molecular Formula: C14H14N2O2
Molecular Weight: 242.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCC1CN=C(c2ccc(-c3ccccc3)o2)N1
Standard InChI: InChI=1S/C14H14N2O2/c17-9-11-8-15-14(16-11)13-7-6-12(18-13)10-4-2-1-3-5-10/h1-7,11,17H,8-9H2,(H,15,16)
Standard InChI Key: UZCZQQOLFNXPLB-UHFFFAOYSA-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: 242.28 | Molecular Weight (Monoisotopic): 242.1055 | AlogP: 1.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.54 | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: 0.18 |
| 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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