(+)-(4AR,10BR)-4-PROPYL-3,4,4A,5,6,10B-HEXAHYDRO-2H-NAPHTHO[1,2-B][1,4]OXAZINE-9-CARBOXAMIDE

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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 XKTRZPQOQOCNJU-HUUCEWRRSA-N
Smiles CCCN1CCO[C@H]2[C@H]1CCc3ccc(cc23)C(=O)N
InChI
InChI=1S/C16H22N2O2/c1-2-7-18-8-9-20-15-13-10-12(16(17)19)4-3-11(13)5-6-14(15)18/h3-4,10,14-15H,2,5-9H2,1H3,(H2,17,19)/t14-,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22N2O2
Molecular Weight 274.36
AlogP 2.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.56
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

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 Dopamine receptor
1.5-49.5 4.13-406 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
1.5-49.5 4.13-406 - - -

Cross References

Resources Reference
ChEMBL CHEMBL484599
PubChem 15389743
SureChEMBL SCHEMBL3831115
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