(E)-N'-(3,4,5-TRIMETHOXYBENZYLIDENE)-2-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)ACETOHYDRAZIDE

/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 OXLDFCGTWJAVBF-MHDJOFBISA-N
Smiles COc1cc(\C=N\NC(=O)CC2CSC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5)cc(OC)c1OC
InChI
InChI=1S/C30H29F2N5O4S/c1-39-25-12-18(13-26(40-2)29(25)41-3)16-33-35-27(38)14-20-17-42-30(34-20)37-24(28-21(31)10-7-11-22(28)32)15-23(36-37)19-8-5-4-6-9-19/h4-13,16,20,24H,14-15,17H2,1-3H3,(H,35,38)/b33-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H29F2N5O4S
Molecular Weight 593.64
AlogP 5.38
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 122.41
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1090-192000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296949
PubChem 76334884
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