ID: ALA2324853

Max Phase: Preclinical

Molecular Formula: C9H7NO2

Molecular Weight: 161.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cc(-c2ccccc2)no1

Standard InChI:  InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-6,11H

Standard InChI Key:  LTZXORXEHPKYKI-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: 161.16

Molecular Weight (Monoisotopic): 161.0477

AlogP: 2.05

#Rotatable Bonds: 1

Polar Surface Area: 46.26

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.14

CX Basic pKa: 0.07

CX LogP: 2.16

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.70

Np Likeness Score: -1.04

References

1. Katane M, Osaka N, Matsuda S, Maeda K, Kawata T, Saitoh Y, Sekine M, Furuchi T, Doi I, Hirono S, Homma H..  (2013)  Identification of novel D-amino acid oxidase inhibitors by in silico screening and their functional characterization in vitro.,  56  (5): [PMID:23391306] [10.1021/jm3017865]

Source

Source(1):

• Scientific Literature