4-(3-(4-(5-(4-Methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)phenyl-4-methylbenzenesulfonate

ID: ALA2282794

Chembl Id: CHEMBL2282794

PubChem CID: 76319964

Max Phase: Preclinical

Molecular Formula: C37H30N4O5S

Molecular Weight: 642.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CC(c3ccc(-n4c(-c5ccc(OS(=O)(=O)c6ccc(C)cc6)cc5)nc5ccccc5c4=O)cc3)=NN2)cc1

Standard InChI:  InChI=1S/C37H30N4O5S/c1-24-7-21-31(22-8-24)47(43,44)46-30-19-13-27(14-20-30)36-38-33-6-4-3-5-32(33)37(42)41(36)28-15-9-25(10-16-28)34-23-35(40-39-34)26-11-17-29(45-2)18-12-26/h3-22,35,40H,23H2,1-2H3

Standard InChI Key:  CKADSVXNALEPLC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2282794

   [4-[3-[4-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-4-oxoquinazolin-2-yl]phenyl] 4-methylbenzenesulfonate

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: 642.74

Molecular Weight (Monoisotopic): 642.1937

AlogP: 6.58

#Rotatable Bonds: 8

Polar Surface Area: 111.88

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.05

CX LogP: 7.30

CX LogD: 7.30

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.19

Np Likeness Score: -0.86

References

1. Habib OMO, Hassan HM, El-Mekabaty A.  (2013)  Novel quinazolinone derivatives: synthesis and antimicrobial activity,  22  (2): [10.1007/s00044-012-0079-x]

Source

Source(1):

• Scientific Literature