METHADONE HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 229809935B
EPA CompTox DTXSID2020501
Parent Compound: METHADONE

Structure

InChI Key FJQXCDYVZAHXNS-UHFFFAOYSA-N
Smiles CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl
InChI
InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28ClNO
Molecular Weight 345.91
AlogP 4.29
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 20.31
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
Mu opioid receptor agonist AGONIST 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
- 51 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 51 - - -

Target Conservation

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

Cross References

Resources Reference
ChEBI 50140
ChEMBL CHEMBL1200825
FDA SRS 229809935B
Guide to Pharmacology 5458
KEGG C07163
PubChem 14184
SureChEMBL SCHEMBL24293
ZINC ZINC01530707
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