(E)-N'-(3,4-DIMETHOXYBENZYLIDENE)-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 APRFGTXUHHGVIV-KPGMTVGESA-N
Smiles COc1ccc(\C=N\NC(=O)CC2CSC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5)cc1OC
InChI
InChI=1S/C29H27F2N5O3S/c1-38-25-12-11-18(13-26(25)39-2)16-32-34-27(37)14-20-17-40-29(33-20)36-24(28-21(30)9-6-10-22(28)31)15-23(35-36)19-7-4-3-5-8-19/h3-13,16,20,24H,14-15,17H2,1-2H3,(H,34,37)/b32-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27F2N5O3S
Molecular Weight 563.62
AlogP 5.39
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 113.18
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1280-6090 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296954
PubChem 76331297
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