4-[4-oxo-3-(5-oxo-4-phenylazo-4,5-dihydro-1H-pyrazol-3-yl)-3,4-dihydroquinazolin-2-yl]-phenyl-4-methylbenzenesulfonate

ID: ALA2282709

Chembl Id: CHEMBL2282709

PubChem CID: 76334437

Max Phase: Preclinical

Molecular Formula: C30H22N6O5S

Molecular Weight: 578.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3C3=NNC(=O)C3/N=N/c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C30H22N6O5S/c1-19-11-17-23(18-12-19)42(39,40)41-22-15-13-20(14-16-22)27-31-25-10-6-5-9-24(25)30(38)36(27)28-26(29(37)35-34-28)33-32-21-7-3-2-4-8-21/h2-18,26H,1H3,(H,35,37)/b33-32+

Standard InChI Key:  ISCNSTMYNHTQGH-ULIFNZDWSA-N

Alternative Forms

1. Parent:

   

   ALA2282709

   [4-[4-Oxo-3-(5-oxo-4-phenyldiazenyl-1,4-dihydropyrazol-3-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: 578.61

Molecular Weight (Monoisotopic): 578.1372

AlogP: 4.58

#Rotatable Bonds: 6

Polar Surface Area: 144.44

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.83

CX Basic pKa: 2.86

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.83

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