(S)2-[1-(BIPHENYL-2-YLOXY)-ETHYL]-4,5-DIHYDRO-1H-IMIDAZOLE

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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 OGOLMGZJNRNULQ-ZDUSSCGKSA-N
Smiles C[C@H](Oc1ccccc1c2ccccc2)C3=NCCN3
InChI
InChI=1S/C17H18N2O/c1-13(17-18-11-12-19-17)20-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,18,19)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18N2O
Molecular Weight 266.34
AlogP 2.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 33.61
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- - - 128.82 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 7244.36 -
Rattus norvegicus
- - - 128.82 -

Cross References

Resources Reference
ChEMBL CHEMBL396013
PubChem 10333157
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