N-(3-(biphenyl-4-ylmethyl)-4-oxo-2-propyl-3,4-dihydroquinazolin-6-yl)-2-chlorobenzamide

ID: ALA2046480

Chembl Id: CHEMBL2046480

PubChem CID: 3188216

Max Phase: Preclinical

Molecular Formula: C31H26ClN3O2

Molecular Weight: 508.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C31H26ClN3O2/c1-2-8-29-34-28-18-17-24(33-30(36)25-11-6-7-12-27(25)32)19-26(28)31(37)35(29)20-21-13-15-23(16-14-21)22-9-4-3-5-10-22/h3-7,9-19H,2,8,20H2,1H3,(H,33,36)

Standard InChI Key:  WIHNSQZTGLHSEE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2046480

   2-chloro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide

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: 508.02

Molecular Weight (Monoisotopic): 507.1714

AlogP: 6.97

#Rotatable Bonds: 7

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.73

CX LogP: 7.21

CX LogD: 7.20

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.59

References

1. Rörsch F, Buscató E, Deckmann K, Schneider G, Schubert-Zsilavecz M, Geisslinger G, Proschak E, Grösch S..  (2012)  Structure-activity relationship of nonacidic quinazolinone inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1).,  55  (8): [PMID:22449023] [10.1021/jm201687d]

Source

Source(1):

• Scientific Literature