ID: ALA213439
Chembl Id: CHEMBL213439
PubChem CID: 16082793
Max Phase: Preclinical
Molecular Formula: C13H12N2O
Molecular Weight: 212.25
Molecule Type: Small molecule
Associated Items:
Synonyms: furaline | furaline|CHEMBL213439|SCHEMBL11783413
Canonical SMILES: c1ccc(-c2ccc(C3=NCCN3)o2)cc1
Standard InChI: InChI=1S/C13H12N2O/c1-2-4-10(5-3-1)11-6-7-12(16-11)13-14-8-9-15-13/h1-7H,8-9H2,(H,14,15)
Standard InChI Key: HNPLGLAMYJQFOS-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: 212.25 | Molecular Weight (Monoisotopic): 212.0950 | AlogP: 2.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.54 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -0.44 |
| 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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