(E)-N'-(4-BROMOBENZYLIDENE)-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 RCLJJWYCDUTSJS-AFUMVMLFSA-N
Smiles Brc1ccc(\C=N\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1
InChI
InChI=1S/C22H17BrN6OS/c23-18-8-6-16(7-9-18)14-25-26-20(30)15-31-22-28-27-21(17-10-12-24-13-11-17)29(22)19-4-2-1-3-5-19/h1-14H,15H2,(H,26,30)/b25-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17BrN6OS
Molecular Weight 493.38
AlogP 4.29
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 110.36
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- 9170 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4500-9170 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297993
PubChem 76324167
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