SID49822464

ID: ALA1547032

Chembl Id: CHEMBL1547032

PubChem CID: 7641262

Max Phase: Preclinical

Molecular Formula: C17H12N2O6S2

Molecular Weight: 404.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O

Standard InChI:  InChI=1S/C17H12N2O6S2/c20-9-3-4-12(11(6-9)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7+

Standard InChI Key:  JUUAEHAKSHSTGH-NTUHNPAUSA-N

Alternative Forms

1. Parent:

   

   ALA1547032

   2-[[2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic 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: 404.43

Molecular Weight (Monoisotopic): 404.0137

AlogP: 2.52

#Rotatable Bonds: 5

Polar Surface Area: 120.08

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.31

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: -0.49

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -1.72

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays