2-chloro-N-(3-(2-chlorobenzyl)-4-oxo-2-propyl-3,4-dihydroquinazolin-6-yl)benzamide

ID: ALA2046483

Chembl Id: CHEMBL2046483

PubChem CID: 3188168

Max Phase: Preclinical

Molecular Formula: C25H21Cl2N3O2

Molecular Weight: 466.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccccc1Cl

Standard InChI:  InChI=1S/C25H21Cl2N3O2/c1-2-7-23-29-22-13-12-17(28-24(31)18-9-4-6-11-21(18)27)14-19(22)25(32)30(23)15-16-8-3-5-10-20(16)26/h3-6,8-14H,2,7,15H2,1H3,(H,28,31)

Standard InChI Key:  CUSWBXVOIDRDJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2046483

   2-chloro-N-[3-[(2-chlorophenyl)methyl]-4-oxo-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: 466.37

Molecular Weight (Monoisotopic): 465.1011

AlogP: 5.96

#Rotatable Bonds: 6

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.63

CX LogP: 6.17

CX LogD: 6.16

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.92

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]

2. Noha SM, Fischer K, Koeberle A, Garscha U, Werz O, Schuster D..  (2015)  Discovery of novel, non-acidic mPGES-1 inhibitors by virtual screening with a multistep protocol.,  23  (15): [PMID:26088337] [10.1016/j.bmc.2015.05.045]

Source

Source(1):

• Scientific Literature