NALBUPHINE

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Synonyms
Status
Molecule Category Free-form
ATC N02AF02
UNII L2T84IQI2K
EPA CompTox DTXSID8023345

Structure

InChI Key NETZHAKZCGBWSS-CEDHKZHLSA-N
Smiles Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChI
InChI=1S/C21H27NO4/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/t15-,16+,19-,20-,21+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27NO4
Molecular Weight 357.45
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

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
14-250 1-353 - 0.89-580 -
Unclassified protein
- - - - 98-102
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- - - - 98-102
Homo sapiens
14-250 96-110 - 0.89-580 -

Related Entries

Cross References

Resources Reference
ChEBI 7454
ChEMBL CHEMBL895
DrugBank DB00844
DrugCentral 1874
FDA SRS L2T84IQI2K
Human Metabolome Database HMDB0014982
Guide to Pharmacology 1663
KEGG C07251
PubChem 5311304
SureChEMBL SCHEMBL3766
ZINC ZINC000003812989
CONTENTS