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

ID: ALA2282793

Chembl Id: CHEMBL2282793

PubChem CID: 76327198

Max Phase: Preclinical

Molecular Formula: C36H28N4O4S

Molecular Weight: 612.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3-c3ccc(C4=NNC(c5ccccc5)C4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C36H28N4O4S/c1-24-11-21-30(22-12-24)45(42,43)44-29-19-15-27(16-20-29)35-37-32-10-6-5-9-31(32)36(41)40(35)28-17-13-26(14-18-28)34-23-33(38-39-34)25-7-3-2-4-8-25/h2-22,33,38H,23H2,1H3

Standard InChI Key:  KXPVLPUHNZVVDI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2282793

   [4-[4-oxo-3-[4-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]quinazolin-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: 612.71

Molecular Weight (Monoisotopic): 612.1831

AlogP: 6.57

#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: 1.09

CX LogP: 7.46

CX LogD: 7.46

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -0.91

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