7ALPHA-3'-AMINO-PHENYL-6ALPHA,14ALPHA-ENDO-ETHENOTETRAHYDROTHEBAINE

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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 DYAQNGNYEWYVDT-QGUHJXFESA-N
Smiles COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@@]6(OC)C=C[C@@]35C[C@@H]6c7cccc(N)c7
InChI
InChI=1S/C27H30N2O3/c1-29-12-11-26-22-17-7-8-20(30-2)23(22)32-24(26)27(31-3)10-9-25(26,21(29)14-17)15-19(27)16-5-4-6-18(28)13-16/h4-10,13,19,21,24H,11-12,14-15,28H2,1-3H3/t19-,21-,24-,25-,26+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30N2O3
Molecular Weight 430.54
AlogP 2.83
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 56.95
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - 16000 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 16000 -

Cross References

Resources Reference
ChEMBL CHEMBL2261249
PubChem 76308450
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