SID24780245

ID: ALA1460896

Chembl Id: CHEMBL1460896

PubChem CID: 1381590

Max Phase: Preclinical

Molecular Formula: C19H16N2O3S

Molecular Weight: 352.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C19H16N2O3S/c20-25(23,24)18-12-10-17(11-13-18)21-19(22)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H,21,22)(H2,20,23,24)

Standard InChI Key:  AFWFDCXCYPHSSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1460896

   4-phenyl-N-(4-sulfamoylphenyl)benzamide

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: 352.42

Molecular Weight (Monoisotopic): 352.0882

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 89.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.27

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays