(E)-2-((4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N'-((E)-3-PHENYLALLYLIDENE)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 HTRUBIXWGORRMZ-INIGBHMASA-N
Smiles O=C(CSc1nnc(c2ccncc2)n1c3ccccc3)N\N=C\C=C\c4ccccc4
InChI
InChI=1S/C24H20N6OS/c31-22(27-26-15-7-10-19-8-3-1-4-9-19)18-32-24-29-28-23(20-13-16-25-17-14-20)30(24)21-11-5-2-6-12-21/h1-17H,18H2,(H,27,31)/b10-7+,26-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20N6OS
Molecular Weight 440.52
AlogP 3.9
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 110.36
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- 19380 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6150-19380 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297986
PubChem 76309580
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