SID17408859

ID: ALA1511181

Chembl Id: CHEMBL1511181

PubChem CID: 1789702

Max Phase: Preclinical

Molecular Formula: C25H21N3O5S2

Molecular Weight: 507.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C25H21N3O5S2/c26-34(30,31)23-14-12-22(13-15-23)28-35(32,33)24-16-10-21(11-17-24)27-25(29)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-17,28H,(H,27,29)(H2,26,30,31)

Standard InChI Key:  UKXAPHVPTGSURU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1511181

   4-phenyl-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]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: 507.59

Molecular Weight (Monoisotopic): 507.0923

AlogP: 4.05

#Rotatable Bonds: 7

Polar Surface Area: 135.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.57

CX Basic pKa: ┄

CX LogP: 3.81

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.35

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays