4-(3-(2-methyl-4-oxoquinazolin-3(4H)-yl)-4-oxo-3,4-dihydroquinazolin-2-yl)phenyl-4-methylbenzenesulfonate

ID: ALA2282710

Chembl Id: CHEMBL2282710

PubChem CID: 76323606

Max Phase: Preclinical

Molecular Formula: C30H22N4O5S

Molecular Weight: 550.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3-n3c(C)nc4ccccc4c3=O)cc2)cc1

Standard InChI:  InChI=1S/C30H22N4O5S/c1-19-11-17-23(18-12-19)40(37,38)39-22-15-13-21(14-16-22)28-32-27-10-6-4-8-25(27)30(36)34(28)33-20(2)31-26-9-5-3-7-24(26)29(33)35/h3-18H,1-2H3

Standard InChI Key:  IMANPTWHSJFPGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2282710

   [4-[3-(2-Methyl-4-oxoquinazolin-3-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: 550.60

Molecular Weight (Monoisotopic): 550.1311

AlogP: 4.47

#Rotatable Bonds: 5

Polar Surface Area: 113.15

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.46

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -0.74

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