ID: ALA2324860

Max Phase: Preclinical

Molecular Formula: C8H8N2O2

Molecular Weight: 164.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C1=CN2CCN=C2C=C1

Standard InChI:  InChI=1S/C8H8N2O2/c11-8(12)6-1-2-7-9-3-4-10(7)5-6/h1-2,5H,3-4H2,(H,11,12)

Standard InChI Key:  VSLLFAMBTCCKME-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: 164.16

Molecular Weight (Monoisotopic): 164.0586

AlogP: 0.24

#Rotatable Bonds: 1

Polar Surface Area: 52.90

Molecular Species: ZWITTERION

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.44

CX Basic pKa: 8.80

CX LogP: -1.90

CX LogD: -1.91

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.60

Np Likeness Score: -0.50

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