METHYLNALTREXONE

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Synonyms
Status
Molecule Category Free-form
UNII 0RK7M7IABE
EPA CompTox DTXSID20873339

Structure

InChI Key JVLBPIPGETUEET-GAAHOAFPSA-O
Smiles C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChI
InChI=1S/C21H25NO4/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/p+1/t16-,19+,20+,21-,22?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26NO4+
Molecular Weight 356.44
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

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
- - - 5.5-501.19 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 19.95 -
Homo sapiens
- - - 5.5-501.19 -

Related Entries

Cross References

Resources Reference
ChEBI 136007
ChEMBL CHEMBL1186579
DrugCentral 4616
FDA SRS 0RK7M7IABE
Guide to Pharmacology 7563
PubChem 16089915
SureChEMBL SCHEMBL49356
ZINC ZINC000005764759
CONTENTS