ID: ALA2324854

Max Phase: Preclinical

Molecular Formula: C9H8N2O2

Molecular Weight: 176.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1-c1nnc(O)o1

Standard InChI:  InChI=1S/C9H8N2O2/c1-6-4-2-3-5-7(6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)

Standard InChI Key:  HNMIXYJTZWBBCA-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: 176.17

Molecular Weight (Monoisotopic): 176.0586

AlogP: 1.75

#Rotatable Bonds: 1

Polar Surface Area: 59.15

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.00

CX Basic pKa:

CX LogP: 1.87

CX LogD: -0.10

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.72

Np Likeness Score: -1.14

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]

2. Mahy W,Willis NJ,Zhao Y,Woodward HL,Svensson F,Sipthorp J,Vecchia L,Ruza RR,Hillier J,Kjær S,Frew S,Monaghan A,Bictash M,Salinas PC,Whiting P,Vincent JP,Jones EY,Fish PV.  (2020)  5-Phenyl-1,3,4-oxadiazol-2(3H)-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit.,  63  (21): [PMID:33124429] [10.1021/acs.jmedchem.0c01391]

Source

Source(1):

• Scientific Literature