FENTANYL CITRATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII MUN5LYG46H
EPA CompTox DTXSID80243933
Parent Compound: FENTANYL

Structure

InChI Key IVLVTNPOHDFFCJ-UHFFFAOYSA-N
Smiles CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI
InChI=1S/C22H28N2O.C6H8O7/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H36N2O8
Molecular Weight 528.6
AlogP 4.14
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 23.55
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

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
- 1.9-7.2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 1.9 - - -
Mus musculus
- 7.2 - - -

Target Conservation

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

Cross References

Resources Reference
ChEBI 31602
ChEMBL CHEMBL688
FDA SRS MUN5LYG46H
Guide to Pharmacology 1626
KEGG D00320
PubChem 13810
SureChEMBL SCHEMBL40733
ZINC ZINC02522669
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