METHYL 2-(5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-1H-1,2,3-TRIAZOL-1-YL)ACETATE

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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 VPJFVFQGNDZMEN-UHFFFAOYSA-N
Smiles COC(=O)Cn1nnc(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3
InChI
InChI=1S/C17H12Cl3N3O2/c1-25-15(24)9-23-17(10-2-4-11(18)5-3-10)16(21-22-23)13-7-6-12(19)8-14(13)20/h2-8H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12Cl3N3O2
Molecular Weight 396.66
AlogP 5.47
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 57.01
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Cannabinoid receptor
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EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
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Cross References

Resources Reference
ChEMBL CHEMBL2237750
PubChem 76308188
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