(E)-N'-(4-TOLYLBENZYLIDENE)-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 WEDPTZDXXBFBGU-WCMJOSRZSA-N
Smiles Cc1ccc(\C=N\NC(=O)CC2CSC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5)cc1
InChI
InChI=1S/C28H25F2N5OS/c1-18-10-12-19(13-11-18)16-31-33-26(36)14-21-17-37-28(32-21)35-25(27-22(29)8-5-9-23(27)30)15-24(34-35)20-6-3-2-4-7-20/h2-13,16,21,25H,14-15,17H2,1H3,(H,33,36)/b31-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H25F2N5OS
Molecular Weight 517.59
AlogP 5.91
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 94.72
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1450-5910 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296952
PubChem 76309512
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