ID: ALA3828444

Max Phase: Preclinical

Molecular Formula: C14H11N3O

Molecular Weight: 237.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cc(-c2ccccc2)nn1-c1ccccn1

Standard InChI:  InChI=1S/C14H11N3O/c18-14-10-12(11-6-2-1-3-7-11)16-17(14)13-8-4-5-9-15-13/h1-10,18H

Standard InChI Key:  GHSRLQHTSTVQNM-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: 237.26

Molecular Weight (Monoisotopic): 237.0902

AlogP: 2.64

#Rotatable Bonds: 2

Polar Surface Area: 50.94

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.29

CX Basic pKa: 1.51

CX LogP: 3.25

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.77

References

1. Bae YS, Choi S, Park JJ, Joo JH, Cui M, Cho H, Lee WJ, Lee SH..  (2016)  Synthesis and biological evaluation of 3-substituted 5-benzylidene-1-methyl-2-thiohydantoins as potent NADPH oxidase (NOX) inhibitors.,  24  (18): [PMID:27407031] [10.1016/j.bmc.2016.06.056]

2. Tsuganezawa K, Sekimata K, Nakagawa Y, Utata R, Nakamura K, Ogawa N, Koyama H, Shirouzu M, Fukami T, Kita K, Tanaka A..  (2020)  Identification of small molecule inhibitors of human COQ7.,  28  (1): [PMID:31753803] [10.1016/j.bmc.2019.115182]

Source

Source(1):

• Scientific Literature