Details of the Drug

General Information of Drug (ID: DMC153X)

Drug Name
3-Methylthiofentanyl
Synonyms
3-Methylthiofentanyl; 3-Methyl-thiofentanyl; UNII-C9C204973M; 86052-04-2; CHEBI:53763; N-(3-Methyl-1-(2-thienyl)ethyl-4-piperidinyl)-N-phenylpropanamide; C9C204973M; Propanamide, N-(3-methyl-1-(2-(2-thienyl)ethyl)-4-piperidinyl)-N-phenyl-; N-{3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide; DEA No. 9833; 3-Methylthiofentanil; Epitope ID:153515; AC1Q5I8I; AC1L1WU2; SCHEMBL1742151; CHEMBL2365680; DB01439; FT-0672232
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 356.5
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H28N2OS
IUPAC Name
N-[3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
Canonical SMILES
CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3
InChI
InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3
InChIKey
SRARDYUHGVMEQI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
62296
ChEBI ID
CHEBI:53763
CAS Number
86052-04-2
DrugBank ID
DB01439
TTD ID
D00HIG

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 You HJ, Colpaert FC, Arendt-Nielsen L: The novel analgesic and high-efficacy 5-HT1A receptor agonist F 13640 inhibits nociceptive responses, wind-up, and after-discharges in spinal neurons and withdrawal reflexes. Exp Neurol. 2005 Jan;191(1):174-83.