ALVIMOPAN

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Synonyms
Status
Molecule Category Free-form
ATC A06AH02
UNII Q153V49P3Z
EPA CompTox DTXSID60166035

Structure

InChI Key UPNUIXSCZBYVBB-JVFUWBCBSA-N
Smiles C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChI
InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32N2O4
Molecular Weight 424.54
AlogP 3.05
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 89.87
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Mu opioid receptor antagonist ANTAGONIST 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
- 1.7-3.162 - 0.3162-100 50
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 5.012 -
Homo sapiens
- 1.7-3.162 - 0.3162-100 50

Target Conservation

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

Cross References

Resources Reference
ChEBI 135686
ChEMBL CHEMBL270190
DrugBank DB06274
DrugCentral 143
FDA SRS Q153V49P3Z
Human Metabolome Database HMDB0015631
Guide to Pharmacology 7471
PharmGKB PA164754864
SureChEMBL SCHEMBL49578
ZINC ZINC000003802417
CONTENTS