Details of the Drug

General Information of Drug (ID: DMX71N9)

Drug Name
3-Methylfentanyl
Synonyms
Mefentanyl; 3-METHYLFENTANYL; 3-MF; 42045-86-3; N-(3-Methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide; F 7209; DEA No. 9813; Propanamide, N-(3-methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenyl-; CHEBI:61092; N-(3-Methyl-1-(2-phenylethyl)-4-piperidyl)-N-phenylpropanamide; N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide; 3-methyl-fentanyl; C23H30N2O; 3-Methylfentanil; AC1L1WAM; Epitope ID:153511; AC1Q5I8R; SCHEMBL2337401; HSDB 8379; CTK1D6517; MLQRZXNZHAOCHQ-UHFFFAOYSA-N; DB01571; LS-119344; R-26800
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.5
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C23H30N2O
IUPAC Name
N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
Canonical SMILES
CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
InChIKey
MLQRZXNZHAOCHQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
61996
ChEBI ID
CHEBI:61092
CAS Number
42045-86-3
UNII
QVU94XE61A
DrugBank ID
DB01571
TTD ID
D0ZH3G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor delta (OPRD1) TT27RFC OPRD_HUMAN Agonist [1]
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Agonist [1]
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Opioid receptor mu (MOP) DTT OPRM1 5.94E-01 -0.02 -0.17
Opioid receptor delta (OPRD1) DTT OPRD1 5.52E-01 0.03 0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Subramanian G, Paterlini MG, Portoghese PS, Ferguson DM: Molecular docking reveals a novel binding site model for fentanyl at the mu-opioid receptor. J Med Chem. 2000 Feb 10;43(3):381-91.