DEZOCINE

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Synonyms
Status
Molecule Category Free-form
ATC N02AX03
UNII VHX8K5SV4X
EPA CompTox DTXSID2022911

Structure

InChI Key VTMVHDZWSFQSQP-VBNZEHGJSA-N
Smiles C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N
InChI
InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H23NO
Molecular Weight 245.37
AlogP 3.11
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 46.25
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

Mechanism of Action Action Reference
Kappa opioid receptor antagonist ANTAGONIST ISBN PubMed
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
38 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
38 - - - -

Target Conservation

Protein: Mu opioid receptor
Description: Mu-type opioid receptor
Organism : Homo sapiens
P35372 ENSG00000112038
Protein: Kappa opioid receptor
Description: Kappa-type opioid receptor
Organism : Homo sapiens
P41145 ENSG00000082556

Cross References

Resources Reference
ChEBI 4474
ChEMBL CHEMBL1685
DrugBank DB01209
DrugCentral 847
FDA SRS VHX8K5SV4X
Human Metabolome Database HMDB0015340
SureChEMBL SCHEMBL3072
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