(2E)-2-{5-BROMO-2-[(3-CYANOBENZYL)OXY]BENZYLIDENE}HYDRAZINECARBOXIMIDAMIDE

/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 XXQTVGRMOYZCQQ-ZVBGSRNCSA-N
Smiles NC(=N)N\N=C\c1cc(Br)ccc1OCc2cccc(c2)C#N
InChI
InChI=1S/C16H14BrN5O/c17-14-4-5-15(13(7-14)9-21-22-16(19)20)23-10-12-3-1-2-11(6-12)8-18/h1-7,9H,10H2,(H4,19,20,22)/b21-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14BrN5O
Molecular Weight 372.22
AlogP 3.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 107.28
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 1999.86 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1999.86 - - -

Cross References

Resources Reference
ChEMBL CHEMBL240637
PubChem 16728614
CONTENTS