SID49735017

ID: ALA1399831

Chembl Id: CHEMBL1399831

Cas Number: 307545-34-2

PubChem CID: 1183749

Max Phase: Preclinical

Molecular Formula: C22H18N4O5S

Molecular Weight: 450.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)n1

Standard InChI:  InChI=1S/C22H18N4O5S/c1-13-11-14(2)24-22(23-13)26-32(29,30)16-9-7-15(8-10-16)25-21(28)20-12-18(27)17-5-3-4-6-19(17)31-20/h3-12H,1-2H3,(H,25,28)(H,23,24,26)

Standard InChI Key:  GZVBXFZTIWCKDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1399831

   N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-4-oxo-4H-chromene-2-carboxamide

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: 450.48

Molecular Weight (Monoisotopic): 450.0998

AlogP: 3.25

#Rotatable Bonds: 5

Polar Surface Area: 131.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.88

CX Basic pKa: ┄

CX LogP: 2.24

CX LogD: 1.74

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays