SID24811166

ID: ALA1429158

Chembl Id: CHEMBL1429158

PubChem CID: 1371384

Max Phase: Preclinical

Molecular Formula: C9H7NO2S2

Molecular Weight: 225.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C2/SC(=O)NC2=S)o1

Standard InChI:  InChI=1S/C9H7NO2S2/c1-5-2-3-6(12-5)4-7-8(13)10-9(11)14-7/h2-4H,1H3,(H,10,11,13)/b7-4+

Standard InChI Key:  RFQYZZVWLNKDCK-QPJJXVBHSA-N

Alternative Forms

1. Parent:

   

   ALA1429158

   5-(5-Methyl-furan-2-ylmethylene)-4-thioxo-thiazolidin-2-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: 225.29

Molecular Weight (Monoisotopic): 224.9918

AlogP: 2.71

#Rotatable Bonds: 1

Polar Surface Area: 42.24

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.86

CX Basic pKa: ┄

CX LogP: 2.00

CX LogD: 0.15

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.59

Np Likeness Score: -1.49

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays