ID: ALA2332175

Max Phase: Preclinical

Molecular Formula: C17H13ClO3

Molecular Weight: 300.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O

Standard InChI:  InChI=1S/C17H13ClO3/c18-13-7-5-12(6-8-13)3-1-2-4-16(20)15-10-9-14(19)11-17(15)21/h1-11,19,21H/b3-1+,4-2+

Standard InChI Key:  KFSHJLWFYLYSAX-ZPUQHVIOSA-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: 300.74

Molecular Weight (Monoisotopic): 300.0553

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.12

CX Basic pKa:

CX LogP: 5.06

CX LogD: 4.59

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: 0.52

References

1. Desideri N, Fioravanti R, Proietti Monaco L, Biava M, Yáñez M, Ortuso F, Alcaro S..  (2013)  1,5-Diphenylpenta-2,4-dien-1-ones as potent and selective monoamine oxidase-B inhibitors.,  59  [PMID:23207410] [10.1016/j.ejmech.2012.11.006]

2. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK..  (2018)  Privileged scaffolds as MAO inhibitors: Retrospect and prospects.,  145  [PMID:29335210] [10.1016/j.ejmech.2018.01.003]

Source

Source(1):

• Scientific Literature