N-(3,4-DIFLUOROPHENYL)-2-(2-(3-(METHYLTHIO)PHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YL)ACETAMIDE

/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 QCVWUHNHTIUUTC-UHFFFAOYSA-N
Smiles CSc1cccc(c1)\N=C\2/NC(=O)C(CC(=O)Nc3ccc(F)c(F)c3)S2
InChI
InChI=1S/C18H15F2N3O2S2/c1-26-12-4-2-3-10(7-12)22-18-23-17(25)15(27-18)9-16(24)21-11-5-6-13(19)14(20)8-11/h2-8,15H,9H2,1H3,(H,21,24)(H,22,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15F2N3O2S2
Molecular Weight 407.46
AlogP 3.86
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 121.16
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 130.05 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 130.05 -

Cross References

Resources Reference
ChEMBL CHEMBL2297981
PubChem 2731220
CONTENTS