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
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
QQOMYEQLWQJRKK-UHFFFAOYSA-N
InChIKey
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
Cross-matching ID
PubChem CID
621174
CAS Number
1169-70-6
DrugBank ID
DB09173
INTEDE ID
DR0250

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.