2-Phenyl-3-(1,3-thiazol-2-yl)quinazolin-4(3H)-one

ID: ALA1164912

Chembl Id: CHEMBL1164912

Cas Number: 76244-46-7

PubChem CID: 336904

Max Phase: Preclinical

Molecular Formula: C17H11N3OS

Molecular Weight: 305.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccccc2)n1-c1nccs1

Standard InChI:  InChI=1S/C17H11N3OS/c21-16-13-8-4-5-9-14(13)19-15(12-6-2-1-3-7-12)20(16)17-18-10-11-22-17/h1-11H

Standard InChI Key:  SCAGTMXIFFGCAD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1164912

   2-Phenyl-3-(1,3-thiazol-2-yl)-4(3H)-quinazolinone

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

Calculated Properties

Molecular Weight: 305.36

Molecular Weight (Monoisotopic): 305.0623

AlogP: 3.51

#Rotatable Bonds: 2

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.20

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.42

References

1. Khan MT, Khan R, Wuxiuer Y, Arfan M, Ahmed M, Sylte I..  (2010)  Identification of novel quinazolin-4(3H)-ones as inhibitors of thermolysin, the prototype of the M4 family of proteinases.,  18  (12): [PMID:20494587] [10.1016/j.bmc.2010.04.083]

2. PubChem BioAssay data set, 

3. Plescia F, Maggio B, Daidone G, Raffa D..  (2021)  4-(3H)-quinazolinones N-3 substituted with a five membered heterocycle: A promising scaffold towards bioactive molecules.,  213  [PMID:33309162] [10.1016/j.ejmech.2020.113070]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays