NALDEMEDINE

Search structure
Synonyms:
Status: Approved (2017)
Entry Type: Small molecule
Molecule Category: Parent
ATC: A06AH05
UNII: 03KSI6WLXH

Structure
InChI Key AXQACEQYCPKDMV-RZAWKFBISA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Mu opioid receptor antagonist PubMed Other FDA
Primary Target
μ receptor
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
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Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pancreatitis 2 D010195 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 916072-89-4
ChEMBL CHEMBL2105755
DrugBank DB11691
DrugCentral 5220
FDA SRS 03KSI6WLXH
Guide to Pharmacology 9150
PubChem 54732242
SureChEMBL SCHEMBL9880572
CONTENTS