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

ID: ALA2282796

Chembl Id: CHEMBL2282796

PubChem CID: 76316274

Max Phase: Preclinical

Molecular Formula: C24H17N3O4S2

Molecular Weight: 475.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3-c3nccs3)cc2)cc1

Standard InChI:  InChI=1S/C24H17N3O4S2/c1-16-6-12-19(13-7-16)33(29,30)31-18-10-8-17(9-11-18)22-26-21-5-3-2-4-20(21)23(28)27(22)24-25-14-15-32-24/h2-15H,1H3

Standard InChI Key:  DOVGZVYOTAWVIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2282796

   [4-[4-Oxo-3-(1,3-thiazol-2-yl)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: 475.55

Molecular Weight (Monoisotopic): 475.0660

AlogP: 4.59

#Rotatable Bonds: 5

Polar Surface Area: 91.15

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -1.31

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