5-OXO-2,4,5,6-TETRAHYDRO-1H-THIOPYRANO[3,4-C]QUINOLINE-9-CARBOXYLIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UVPWINRBIMVYIR-UHFFFAOYSA-N
Smiles OC(=O)c1ccc2NC(=O)C3=C(CCSC3)c2c1
InChI
InChI=1S/C13H11NO3S/c15-12-10-6-18-4-3-8(10)9-5-7(13(16)17)1-2-11(9)14-12/h1-2,5H,3-4,6H2,(H,14,15)(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11NO3S
Molecular Weight 261.3
AlogP 1.43
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 91.7
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 78 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 78 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237239
PubChem 42605668
SureChEMBL SCHEMBL4104334
CONTENTS