3-[5-(4,5-dihydro-1H-imidazol-2-yl)-furan-2-yl]-phenyl-amine

ID: ALA378771

Chembl Id: CHEMBL378771

PubChem CID: 16082796

Max Phase: Preclinical

Molecular Formula: C13H13N3O

Molecular Weight: 227.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: amifuraline | amifuraline|CHEMBL378771|BDBM50194200|3-[5-(4,5-dihydro-1H-imidazol-2-yl)furan-2-yl]aniline|3-[5-(4,5-dihydro-1H-imidazol-2-yl)-furan-2-yl]-phenyl-amine

Canonical SMILES:  Nc1cccc(-c2ccc(C3=NCCN3)o2)c1

Standard InChI:  InChI=1S/C13H13N3O/c14-10-3-1-2-9(8-10)11-4-5-12(17-11)13-15-6-7-16-13/h1-5,8H,6-7,14H2,(H,15,16)

Standard InChI Key:  DQKBFLVIAUBCNC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA378771

   AMIFURALINE

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

Calculated Properties

Molecular Weight: 227.27

Molecular Weight (Monoisotopic): 227.1059

AlogP: 1.88

#Rotatable Bonds: 2

Polar Surface Area: 63.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.53

CX LogP: 1.02

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: -0.52

References

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]

Source

Source(1):

• Scientific Literature