SID50085449

ID: ALA1447403

Chembl Id: CHEMBL1447403

PubChem CID: 24856166

Max Phase: Preclinical

Molecular Formula: C16H12N2O4S2

Molecular Weight: 360.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(-c2cccc(/C=C3\SC(=O)NC3=O)c2)cc1

Standard InChI:  InChI=1S/C16H12N2O4S2/c17-24(21,22)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-14-15(19)18-16(20)23-14/h1-9H,(H2,17,21,22)(H,18,19,20)/b14-9-

Standard InChI Key:  YSNNNZKTTMCRLF-ZROIWOOFSA-N

Alternative Forms

1. Parent:

   

   ALA1447403

   4-[3-[(Z)-(2,4-diketothiazolidin-5-ylidene)methyl]phenyl]benzenesulfonamide

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: 360.42

Molecular Weight (Monoisotopic): 360.0238

AlogP: 2.32

#Rotatable Bonds: 3

Polar Surface Area: 106.33

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.20

CX Basic pKa: ┄

CX LogP: 2.10

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays