4-(3-(4-aminophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)phenyl-4-methylbenzenesulfonate

ID: ALA2282790

Chembl Id: CHEMBL2282790

PubChem CID: 76327197

Max Phase: Preclinical

Molecular Formula: C27H21N3O4S

Molecular Weight: 483.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H21N3O4S/c1-18-6-16-23(17-7-18)35(32,33)34-22-14-8-19(9-15-22)26-29-25-5-3-2-4-24(25)27(31)30(26)21-12-10-20(28)11-13-21/h2-17H,28H2,1H3

Standard InChI Key:  LGRMPNQCOZYYOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2282790

   [4-[3-(4-Aminophenyl)-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: 483.55

Molecular Weight (Monoisotopic): 483.1253

AlogP: 4.71

#Rotatable Bonds: 5

Polar Surface Area: 104.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.25

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.98

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