NALDEMEDINE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC A06AH05
UNII 03KSI6WLXH

Structure

InChI Key AXQACEQYCPKDMV-RZAWKFBISA-N
Smiles CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1
InChI
InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H34N4O6
Molecular Weight 570.65
AlogP 3.48
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 141.18
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 42.0

Pharmacology

Mechanism of Action Action Reference
Mu opioid receptor antagonist ANTAGONIST PubMed Other FDA
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
- - - 0.91-1.1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.91-1.1 -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL2105755
DrugBank DB11691
DrugCentral 5220
FDA SRS 03KSI6WLXH
Guide to Pharmacology 9150
PubChem 54732242
SureChEMBL SCHEMBL9880572
CONTENTS