ID: ALA131222

Max Phase: Preclinical

Molecular Formula: C18H20N2O

Molecular Weight: 280.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(Oc1ccccc1Cc1ccccc1)C1=NCCN1

Standard InChI:  InChI=1S/C18H20N2O/c1-14(18-19-11-12-20-18)21-17-10-6-5-9-16(17)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,19,20)

Standard InChI Key:  NPOKUZBDINIUOP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 280.37

Molecular Weight (Monoisotopic): 280.1576

AlogP: 3.05

#Rotatable Bonds: 5

Polar Surface Area: 33.62

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.27

CX LogP: 3.55

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -0.23

References

1. Gentili F, Bousquet P, Brasili L, Caretto M, Carrieri A, Dontenwill M, Giannella M, Marucci G, Perfumi M, Piergentili A, Quaglia W, Rascente C, Pigini M..  (2002)  Alpha2-adrenoreceptors profile modulation and high antinociceptive activity of (S)-(-)-2-[1-(biphenyl-2-yloxy)ethyl]-4,5-dihydro-1H-imidazole.,  45  (1): [PMID:11754577] [10.1021/jm0110082]

2. 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]

3. Dosa PI, Amin EA..  (2016)  Tactical Approaches to Interconverting GPCR Agonists and Antagonists.,  59  (3): [PMID:26390077] [10.1021/acs.jmedchem.5b00982]

Source

Source(1):

• Scientific Literature