N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-1-(3-NITROPHENYL)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE

/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 OWFZOCMMKSBKNZ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3cccc(c3)[N+](=O)[O-])C(=O)c4snnc4C
InChI
InChI=1S/C25H26ClN5O4S/c1-15-11-12-19(14-21(15)26)30(25(33)23-16(2)28-29-36-23)22(17-7-6-10-20(13-17)31(34)35)24(32)27-18-8-4-3-5-9-18/h6-7,10-14,18,22H,3-5,8-9H2,1-2H3,(H,27,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26ClN5O4S
Molecular Weight 528.02
AlogP 5.62
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 149.24
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 9-11

Cross References

Resources Reference
ChEMBL CHEMBL2227858
PubChem 45276334
CONTENTS