3-(2-methoxyphenyl)-2-(2-(methylamino)-4-phenylthiazol-5-yl)quinazolin-4(3H)-one

ID: ALA3341956

Chembl Id: CHEMBL3341956

PubChem CID: 25017849

Max Phase: Preclinical

Molecular Formula: C25H20N4O2S

Molecular Weight: 440.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2OC)s1

Standard InChI:  InChI=1S/C25H20N4O2S/c1-26-25-28-21(16-10-4-3-5-11-16)22(32-25)23-27-18-13-7-6-12-17(18)24(30)29(23)19-14-8-9-15-20(19)31-2/h3-15H,1-2H3,(H,26,28)

Standard InChI Key:  VNFBTPGRSWAUOB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3341956

   3-(2-Methoxyphenyl)-2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]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: 440.53

Molecular Weight (Monoisotopic): 440.1307

AlogP: 5.23

#Rotatable Bonds: 5

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.97

References

1. 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