SID17511424

ID: ALA1546005

Chembl Id: CHEMBL1546005

Cas Number: 1164506-56-2

PubChem CID: 5780532

Max Phase: Preclinical

Molecular Formula: C13H12N2O3S3

Molecular Weight: 340.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2cccnc2)SC(=S)N1C1CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C13H12N2O3S3/c16-12-11(6-9-2-1-4-14-7-9)20-13(19)15(12)10-3-5-21(17,18)8-10/h1-2,4,6-7,10H,3,5,8H2/b11-6-

Standard InChI Key:  SPNNEPQLTTUSOV-WDZFZDKYSA-N

Alternative Forms

1. Parent:

   

   ALA1546005

   (5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

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: 340.45

Molecular Weight (Monoisotopic): 340.0010

AlogP: 1.47

#Rotatable Bonds: 2

Polar Surface Area: 67.34

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.76

CX LogP: 0.53

CX LogD: 0.53

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: -2.47

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays