4-(4-Oxo-3-(4-(5-(p-tolyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)-3,4-dihydroquinazolin-2-yl)phenyl4-methylbenzenesulfonate

ID: ALA2282795

Chembl Id: CHEMBL2282795

PubChem CID: 76334442

Max Phase: Preclinical

Molecular Formula: C37H30N4O4S

Molecular Weight: 626.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2CC(c3ccc(-n4c(-c5ccc(OS(=O)(=O)c6ccc(C)cc6)cc5)nc5ccccc5c4=O)cc3)=NN2)cc1

Standard InChI:  InChI=1S/C37H30N4O4S/c1-24-7-11-26(12-8-24)34-23-35(40-39-34)27-13-17-29(18-14-27)41-36(38-33-6-4-3-5-32(33)37(41)42)28-15-19-30(20-16-28)45-46(43,44)31-21-9-25(2)10-22-31/h3-22,34,39H,23H2,1-2H3

Standard InChI Key:  PTXUDEIKFVLYGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2282795

   [4-[3-[4-[5-(4-methylphenyl)-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: 626.74

Molecular Weight (Monoisotopic): 626.1988

AlogP: 6.88

#Rotatable Bonds: 7

Polar Surface Area: 102.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.13

CX LogP: 7.97

CX LogD: 7.97

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.19

Np Likeness Score: -0.87

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