SID17408917

ID: ALA1300045

Chembl Id: CHEMBL1300045

Cas Number: 107622-04-8

PubChem CID: 1213471

Max Phase: Preclinical

Molecular Formula: C14H14ClN3O2S2

Molecular Weight: 355.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(S)=NCc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C14H14ClN3O2S2/c15-11-3-1-10(2-4-11)9-17-14(21)18-12-5-7-13(8-6-12)22(16,19)20/h1-8H,9H2,(H2,16,19,20)(H2,17,18,21)

Standard InChI Key:  YLGYZZQFFUNCMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1300045

   4-({[(4-Chlorobenzyl)amino]carbothioyl}amino)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: 355.87

Molecular Weight (Monoisotopic): 355.0216

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 84.55

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.53

CX Basic pKa: 5.02

CX LogP: 3.33

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.45

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

2. Li C, Deng X, Zhang W, Xie X, Conrad M, Liu Y, Angeli JPF, Lai L..  (2018)  Novel Allosteric Activators for Ferroptosis Regulator Glutathione Peroxidase 4.,  62  (1): [PMID:29688708] [10.1021/acs.jmedchem.8b00315]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays