SID24817212

ID: ALA1409883

Chembl Id: CHEMBL1409883

Cas Number: 306977-03-7

PubChem CID: 2768758

Max Phase: Preclinical

Molecular Formula: C12H12ClN3O2S2

Molecular Weight: 329.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCNC(=O)c1nnsc1[S+]([O-])c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C12H12ClN3O2S2/c1-2-7-14-11(17)10-12(19-16-15-10)20(18)9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H,14,17)

Standard InChI Key:  IMGYOYYSVFOHNT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1409883

   5-[(4-chlorophenyl)sulfinyl]-N-propyl-1,2,3-thiadiazole-4-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: 329.83

Molecular Weight (Monoisotopic): 329.0059

AlogP: 2.50

#Rotatable Bonds: 5

Polar Surface Area: 77.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.03

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -1.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays