ALFENTANIL

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Synonyms
Status
Molecule Category Free-form
ATC N01AH02
UNII 1N74HM2BS7
EPA CompTox DTXSID9022570

Structure

InChI Key IDBPHNDTYPBSNI-UHFFFAOYSA-N
Smiles CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
InChI
InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H32N6O3
Molecular Weight 416.53
AlogP 1.38
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 9.0
Polar Surface Area 85.49
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

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
- 15-38.9 - 8.21-8.21 14
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
2.01 15 - - 14
Rattus norvegicus
- 38.9 - - -

Cross References

Resources Reference
ChEBI 2569
ChEMBL CHEMBL634
DrugBank DB00802
DrugCentral 114
FDA SRS 1N74HM2BS7
Human Metabolome Database HMDB0014940
Guide to Pharmacology 7108
KEGG C08005
PharmGKB PA448084
PubChem 51263
SureChEMBL SCHEMBL26256
ZINC ZINC000000601281
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