N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2,6-DIMETHYLBENZAMIDE

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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 SLVMSTQNCGGXCU-UHFFFAOYSA-N
Smiles Cc1cccc(C)c1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3
InChI
InChI=1S/C17H14ClN3OS/c1-10-4-3-5-11(2)14(10)15(22)19-17-21-20-16(23-17)12-6-8-13(18)9-7-12/h3-9H,1-2H3,(H,19,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14ClN3OS
Molecular Weight 343.83
AlogP 4.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 83.12
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Chilo suppressalis
- 69.18 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2289032
PubChem 12881532
SureChEMBL SCHEMBL11387887
CONTENTS