Details of the Drug

General Information of Drug (ID: DME85Z9)

Drug Name

TREFENTANIL HYDROCHLORIDE

Synonyms

A-3665; ANQ-3665; Trefentanil hydrochloride < Rec INNM; N-[1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]-N-(2-fluorophenyl)propionamide hydrochloride; 1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-[N-(2-fluorophenyl)propionamido]-4-phenylpiperidine hydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Discontinued in Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

503

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C25H32ClFN6O2
IUPAC Name: N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]-N-(2-fluorophenyl)propanamide;hydrochloride
Canonical SMILES: CCC(=O)N(C1=CC=CC=C1F)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)C4=CC=CC=C4.Cl
InChI: InChI=1S/C25H31FN6O2.ClH/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31;/h5-13H,3-4,14-19H2,1-2H3;1H
InChIKey: YMRJQYDWCFOMRR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 60727
CAS Number: 120656-93-1
TTD ID: D0IW4R

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Agonist	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

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

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003192)
2	Pharmacokinetic-pharmacodynamic modeling in drug development: application to the investigational opioid trefentanil. Clin Pharmacol Ther. 1994 Sep;56(3):261-71.