NALFURAFINE HYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 25CC4N0P8J
EPA CompTox DTXSID70426071

Structure

InChI Key DJSFYNINGIMKAG-FQJQBBMWSA-N
Smiles CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChI
InChI=1S/C28H32N2O5.ClH/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17;/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3;1H/b7-4+;/t20-,22-,26+,27+,28-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H33ClN2O5
Molecular Weight 513.03
AlogP 3.09
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 86.38
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Kappa opioid receptor agonist AGONIST PubMed 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
0.0082-1.7 0.008-0.42 - 0.178-693 -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Orexin receptor
- - - 250 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 0.008 - 0.178-96.5 -
Homo sapiens
0.0082-1.7 - - 0.238-693 -
Mus musculus
- 0.42 - 0.178-96.5 -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL490665
FDA SRS 25CC4N0P8J
PubChem 6918287
SureChEMBL SCHEMBL19856501
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