N'-[(4-METHOXYPHENYL)METHYLENE]-2-[(4-PHENYL-5-PYRIDIN-4-YL-4H-1,2,4-TRIAZOL-3-YL)THIO]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 INPORLPVLUIAGE-MFKUBSTISA-N
Smiles COc1ccc(\C=N\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1
InChI
InChI=1S/C23H20N6O2S/c1-31-20-9-7-17(8-10-20)15-25-26-21(30)16-32-23-28-27-22(18-11-13-24-14-12-18)29(23)19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,26,30)/b25-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H20N6O2S
Molecular Weight 444.51
AlogP 3.52
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 119.59
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 19230-27070 - - -

Cross References

Resources Reference
ChEMBL CHEMBL475576
PubChem 5336724
SureChEMBL SCHEMBL13856361
ZINC ZINC01210711
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