SID26663487

ID: ALA1508847

Chembl Id: CHEMBL1508847

PubChem CID: 5994065

Max Phase: Preclinical

Molecular Formula: C14H11NO6S2

Molecular Weight: 353.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S

Standard InChI:  InChI=1S/C14H11NO6S2/c16-11(17)7-9(13(19)20)15-12(18)10(23-14(15)22)5-1-3-8-4-2-6-21-8/h1-6,9H,7H2,(H,16,17)(H,19,20)/b3-1+,10-5-

Standard InChI Key:  PLHJCQICLZZWLN-MDDLVQQVSA-N

Alternative Forms

1. Parent:

   

   ALA1508847

   2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

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: 353.38

Molecular Weight (Monoisotopic): 353.0028

AlogP: 1.96

#Rotatable Bonds: 6

Polar Surface Area: 108.05

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.78

CX Basic pKa: ┄

CX LogP: 1.96

CX LogD: -3.49

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays