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

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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 AALMJYRTAANXKZ-UHFFFAOYSA-N
Smiles OCCn1nnc(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3
InChI
InChI=1S/C16H12Cl3N3O/c17-11-3-1-10(2-4-11)16-15(20-21-22(16)7-8-23)13-6-5-12(18)9-14(13)19/h1-6,9,23H,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12Cl3N3O
Molecular Weight 368.64
AlogP 5.22
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 50.94
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

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 CHEMBL2237755
PubChem 76322703
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