(E)-N'-(4-(DIMETHYLAMINO)BENZYLIDENE)-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 MUESLDZSZOZVGG-VTNSRFBWSA-N
Smiles CN(C)c1ccc(\C=N\NC(=O)CC2CSC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5)cc1
InChI
InChI=1S/C29H28F2N6OS/c1-36(2)22-13-11-19(12-14-22)17-32-34-27(38)15-21-18-39-29(33-21)37-26(28-23(30)9-6-10-24(28)31)16-25(35-37)20-7-4-3-5-8-20/h3-14,17,21,26H,15-16,18H2,1-2H3,(H,34,38)/b32-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28F2N6OS
Molecular Weight 546.63
AlogP 5.59
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 97.96
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1760-7870 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296950
PubChem 76309511
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