SID17507561

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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 PJDTZFALUHHEAN-UHFFFAOYSA-N
Smiles CC1=CC2=C(C(C(=C(N)O2)C#N)c3cccs3)C(=O)O1
InChI
InChI=1S/C14H10N2O3S/c1-7-5-9-12(14(17)18-7)11(10-3-2-4-20-10)8(6-15)13(16)19-9/h2-5,11H,16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10N2O3S
Molecular Weight 286.31
AlogP 1.28
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 113.58
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 15000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1449809
PubChem 2839009
SureChEMBL SCHEMBL14478990
CONTENTS