(E)-N'-(5-BROMO-2-HYDROXYBENZYLIDENE)-2-(4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YLTHIO)ACETOHYDRAZIDE

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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 JVRFFDXSUKAISV-DHRITJCHSA-N
Smiles Oc1ccc(Br)cc1\C=N\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4
InChI
InChI=1S/C22H17BrN6O2S/c23-17-6-7-19(30)16(12-17)13-25-26-20(31)14-32-22-28-27-21(15-8-10-24-11-9-15)29(22)18-4-2-1-3-5-18/h1-13,30H,14H2,(H,26,31)/b25-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17BrN6O2S
Molecular Weight 509.38
AlogP 4.05
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 130.59
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
- 2410 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1990-6460 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297859
CONTENTS