(2E)-2-{5-BROMO-2-[(4-METHYLBENZYL)OXY]BENZYLIDENE}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 KSIMXKBDGLZJLW-AWQFTUOYSA-N
Smiles Cc1ccc(COc2ccc(Br)cc2\C=N\NC(=N)N)cc1
InChI
InChI=1S/C16H17BrN4O/c1-11-2-4-12(5-3-11)10-22-15-7-6-14(17)8-13(15)9-20-21-16(18)19/h2-9H,10H2,1H3,(H4,18,19,21)/b20-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17BrN4O
Molecular Weight 361.24
AlogP 3.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 83.49
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

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
- 500.03 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 500.03 - - -

Cross References

Resources Reference
ChEMBL CHEMBL239154
PubChem 16728621
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