Details of the Drug

General Information of Drug (ID: DM9X2FV)

Drug Name
Butyrfentanyl
Synonyms
Butyr-fentanyl; Butyrfentanyl; Butyrfentanyl (Butyrylfentanyl); Butyryl fentanyl; Methyl-3-fentanyl; QQOMYEQLWQJRKK-UHFFFAOYSA-N; TRA0094848; ZINC32266443; 07V1H7R6ZN; 1169-70-6; AC1LDM56; AKOS025243418; AS-48590; Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-; CS-D0505; CTK0G0348; DB09173; DEA No. 9822; DTXSID30347410; MFCD22054430; N-(1-Phenethylpiperidin-4-yl)-N-phenylbutyramide; N-PHENYL-N-[1-(2-PHENYLETHYL)PIPERIDIN-4-YL]BUTANAMIDE; N-Phenyl-N-(1-phenethyl-4-piperidinyl)butanamide; SCHEMBL18623773; UNII-07V1H7R6ZN
Affected Organisms
Humans and other mammals
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.5
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Metabolism
The drug is metabolized via the hydroxylation of CYP3A4 and CYP2D6 [1]
Chemical Identifiers
Formula
C23H30N2O
IUPAC Name
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
Canonical SMILES
CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3
InChIKey
QQOMYEQLWQJRKK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
621174
CAS Number
1169-70-6
UNII
07V1H7R6ZN
DrugBank ID
DB09173
INTEDE ID
DR0250
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [2]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Bezchlibnyk-Butler K, Aleksic I, Kennedy SH: Citalopram--a review of pharmacological and clinical effects. J Psychiatry Neurosci. 2000 May;25(3):241-54.
2 Metabolism of butyrylfentanyl in fresh human hepatocytes: chemical synthesis of authentic metabolite standards for definitive identification. Biol Pharm Bull. 2019;42(4):623-630.
3 Studies on the metabolism of the fentanyl-derived designer drug butyrfentanyl in human in vitro liver preparations and authentic human samples using liquid chromatography-high resolution mass spectrometry (LC-HRMS). Drug Test Anal. 2017 Jul;9(7):1085-1092.