2-(4-Methyl-2-phenylamino-thiazol-5-yl)-3-o-tolyl-3H-quinazolin-4-one

ID: ALA474718

Chembl Id: CHEMBL474718

PubChem CID: 11842418

Max Phase: Preclinical

Molecular Formula: C25H20N4OS

Molecular Weight: 424.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-n1c(-c2sc(Nc3ccccc3)nc2C)nc2ccccc2c1=O

Standard InChI:  InChI=1S/C25H20N4OS/c1-16-10-6-9-15-21(16)29-23(28-20-14-8-7-13-19(20)24(29)30)22-17(2)26-25(31-22)27-18-11-4-3-5-12-18/h3-15H,1-2H3,(H,26,27)

Standard InChI Key:  SBZNIFMIWIDIJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA474718

   2-(4-Methyl-2-phenylamino-thiazol-5-yl)-3-o-tolyl-3H-quinazolin-4-one

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: 424.53

Molecular Weight (Monoisotopic): 424.1358

AlogP: 5.87

#Rotatable Bonds: 4

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.96

CX Basic pKa: ┄

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.29

References

1. Giri RS, Thaker HM, Giordano T, Williams J, Rogers D, Sudersanam V, Vasu KK..  (2009)  Design, synthesis and characterization of novel 2-(2,4-disubstituted-thiazole-5-yl)-3-aryl-3H-quinazoline-4-one derivatives as inhibitors of NF-kappaB and AP-1 mediated transcription activation and as potential anti-inflammatory agents.,  44  (5): [PMID:19064304] [10.1016/j.ejmech.2008.10.031]

2. Ye N, Ding Y, Wild C, Shen Q, Zhou J..  (2014)  Small molecule inhibitors targeting activator protein 1 (AP-1).,  57  (16): [PMID:24831826] [10.1021/jm5004733]

Source

Source(1):

• Scientific Literature