4-(3-(benzo[d]thiazol-2-yl)-4-oxo-3,4-dihydroquinazolin-2-yl)phenyl-4-methylbenzensulfonate

ID: ALA2282797

Chembl Id: CHEMBL2282797

PubChem CID: 76334443

Max Phase: Preclinical

Molecular Formula: C28H19N3O4S2

Molecular Weight: 525.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3-c3nc4ccccc4s3)cc2)cc1

Standard InChI:  InChI=1S/C28H19N3O4S2/c1-18-10-16-21(17-11-18)37(33,34)35-20-14-12-19(13-15-20)26-29-23-7-3-2-6-22(23)27(32)31(26)28-30-24-8-4-5-9-25(24)36-28/h2-17H,1H3

Standard InChI Key:  UAIVDNMXGHFJMS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2282797

   [4-[3-(1,3-Benzothiazol-2-yl)-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: 525.61

Molecular Weight (Monoisotopic): 525.0817

AlogP: 5.74

#Rotatable Bonds: 5

Polar Surface Area: 91.15

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.26

CX LogP: 7.06

CX LogD: 7.06

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.26

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