4-(2-oxo-2,3-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-y1)pheny1-4-methylbenzenesulfonate

ID: ALA2282792

Chembl Id: CHEMBL2282792

PubChem CID: 71521932

Max Phase: Preclinical

Molecular Formula: C22H16N4O4S

Molecular Weight: 432.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c4nc(=O)[nH]n34)cc2)cc1

Standard InChI:  InChI=1S/C22H16N4O4S/c1-14-6-12-17(13-7-14)31(28,29)30-16-10-8-15(9-11-16)20-23-19-5-3-2-4-18(19)21-24-22(27)25-26(20)21/h2-13H,1H3,(H,25,27)

Standard InChI Key:  NSQWTLXLAYJLGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2282792

   [4-(2-oxo-3H-[1,2,4]triazolo[1,5-c]quinazolin-5-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: 432.46

Molecular Weight (Monoisotopic): 432.0892

AlogP: 3.31

#Rotatable Bonds: 4

Polar Surface Area: 106.42

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.43

CX Basic pKa: 4.58

CX LogP: 3.90

CX LogD: 3.32

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.96

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