SAMIDORPHAN

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Synonyms
Status
Molecule Category Free-form
UNII 7W2581Z5L8

Structure

InChI Key RYIDHLJADOKWFM-MAODMQOUSA-N
Smiles NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChI
InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26N2O4
Molecular Weight 370.45
AlogP 1.25
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 103.86
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Mu opioid receptor antagonist ANTAGONIST 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
- - - 0.052-2.6 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.052-2.6 -

Target Conservation

Protein: Mu opioid receptor
Description: Mu-type opioid receptor
Organism : Homo sapiens
P35372 ENSG00000112038

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL426084
DrugBank DB12543
FDA SRS 7W2581Z5L8
Guide to Pharmacology 10651
PubChem 11667832
SureChEMBL SCHEMBL2786239
ZINC ZINC000028478244
CONTENTS