3-((4-BROMO-2-((2-CARBAMIMIDOYLHYDRAZONO)METHYL)PHENOXY)METHYL)BENZOIC ACID

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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 VTEVXISKMNHGCW-DNTJNYDQSA-N
Smiles NC(=N)N\N=C\c1cc(Br)ccc1OCc2cccc(c2)C(=O)O
InChI
InChI=1S/C16H15BrN4O3/c17-13-4-5-14(12(7-13)8-20-21-16(18)19)24-9-10-2-1-3-11(6-10)15(22)23/h1-8H,9H2,(H,22,23)(H4,18,19,21)/b20-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15BrN4O3
Molecular Weight 391.22
AlogP 2.81
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 120.79
Molecular species ZWITTERION
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
- 39084.09 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 39084.09 - - -

Cross References

Resources Reference
ChEMBL CHEMBL239153
PubChem 16728620
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