METHYL 5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-HYDROXY-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YLCARBAMATE

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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 SKIFWSIWIPBYDH-UHFFFAOYSA-N
Smiles COC(=O)Nc1c(O)ccc2C(CCCc12)C3=NCCN3
InChI
InChI=1S/C15H19N3O3/c1-21-15(20)18-13-10-3-2-4-11(14-16-7-8-17-14)9(10)5-6-12(13)19/h5-6,11,19H,2-4,7-8H2,1H3,(H,16,17)(H,18,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19N3O3
Molecular Weight 289.33
AlogP 1.71
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 82.95
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 21.0

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) Monoamine receptor Adrenergic receptor
- - - 288.4-10000 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - 10000 -
Rattus norvegicus
- - - 288.4-8511.38 -

Cross References

Resources Reference
ChEMBL CHEMBL2261351
PubChem 76319344
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