ASIMADOLINE

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Synonyms
Status
Molecule Category Free-form
UNII D0VK52NV5M
EPA CompTox DTXSID60165285

Structure

InChI Key JHLHNYVMZCADTC-LOSJGSFVSA-N
Smiles CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChI
InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30N2O2
Molecular Weight 414.55
AlogP 4.08
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 43.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Kappa opioid receptor agonist AGONIST PubMed PubMed PubMed PubMed
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
0.5 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.5 - - - -

Target Conservation

Protein: Kappa opioid receptor
Description: Kappa-type opioid receptor
Organism : Homo sapiens
P41145 ENSG00000082556

Cross References

Resources Reference
ChEMBL CHEMBL1190199
DrugBank DB05104
FDA SRS D0VK52NV5M
Guide to Pharmacology 9279
PubChem 179340
SureChEMBL SCHEMBL155020
ZINC ZINC000003800054
CONTENTS