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]
------------------------------------------------------------------------------------

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
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)

MIA Detail

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)

MEA Detail

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.