METHYLNALTREXONE BROMIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
ATC A06AH01
UNII RFO6IL3D3M
Parent Compound: METHYLNALTREXONE

Structure

InChI Key IFGIYSGOEZJNBE-KNLJMPJLSA-N
Smiles C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]
InChI
InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22?;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26BrNO4
Molecular Weight 436.35
AlogP 1.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 66.76
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Mu opioid receptor antagonist ANTAGONIST DailyMed
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
- - - 5.48-501.19 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 19.95 -
Homo sapiens
- - - 5.48-501.19 -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL1201770
FDA SRS RFO6IL3D3M
PubChem 16089914
SureChEMBL SCHEMBL2798188
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