NALBUPHINE HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII ZU4275277R
EPA CompTox DTXSID20177844
Parent Compound: NALBUPHINE

Structure

InChI Key YZLZPSJXMWGIFH-BCXQGASESA-N
Smiles Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChI
InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28ClNO4
Molecular Weight 393.91
AlogP 1.71
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 73.16
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Opioid receptors; mu/kappa/delta agonist AGONIST DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 86.64-96.59
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 86.64-96.59

Target Conservation

Protein: Opioid receptors; mu/kappa/delta
Description: Mu-type opioid receptor
Organism : Homo sapiens
P35372 ENSG00000112038
Protein: Opioid receptors; mu/kappa/delta
Description: Delta-type opioid receptor
Organism : Homo sapiens
P41143 ENSG00000116329
Protein: Opioid receptors; mu/kappa/delta
Description: Kappa-type opioid receptor
Organism : Homo sapiens
P41145 ENSG00000082556

Cross References

Resources Reference
ChEBI 7455
ChEMBL CHEMBL1201132
FDA SRS ZU4275277R
KEGG C07251
PubChem 5360733
SureChEMBL SCHEMBL41123
ZINC ZINC03812989
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