2-(1-(5-BROMO-2-(4-CYANOBENZYLOXY)PHENYL)ETHYLIDENE)HYDRAZINECARBOXIMIDAMIDE

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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 OFPLYYXRAJKUOT-SSDVNMTOSA-N
Smiles C\C(=N/NC(=N)N)\c1cc(Br)ccc1OCc2ccc(cc2)C#N
InChI
InChI=1S/C17H16BrN5O/c1-11(22-23-17(20)21)15-8-14(18)6-7-16(15)24-10-13-4-2-12(9-19)3-5-13/h2-8H,10H2,1H3,(H4,20,21,23)/b22-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16BrN5O
Molecular Weight 386.25
AlogP 3.04
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 24.0

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
- 92.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 92.9 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2281960
PubChem 16655051
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