Details of the Drug

General Information of Drug (ID: DM2JPX7)

Drug Name

BRIFENTANIL

Synonyms

Brifentanil < Rec INN; A-3331 (monohydrochloride); Rac-cis-1-[2-(4-Ethyl-4,5-dihydro-5-oxo-1H-tetrazol-1-yl)ethyl]-3-methyl-4-[N-(2-fluorophenyl)methoxyacetamido]piperidine; Rac-cis-N-[1-[2-(4-Ethyl-5-oxo-2-tetrazolin-1-yl)ethyl]-3-methyl-4-piperidyl]-2'-fluoro-2-methoxyacetanilide

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

420.5

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C20H29FN6O3
IUPAC Name: N-[(3R,4S)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-(2-fluorophenyl)-2-methoxyacetamide
Canonical SMILES: CCN1C(=O)N(N=N1)CCN2CC[C@@H]([C@@H](C2)C)N(C3=CC=CC=C3F)C(=O)COC
InChI: InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1
InChIKey: KKMGCTVJCQYQPV-WBVHZDCISA-N

Cross-matching ID

PubChem CID: 60672
CAS Number: 101345-71-5
UNII: 6GDT77PQBW
DrugBank ID: DB09172
TTD ID: D0H2NH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor (OPR)	TTN4QDT	NOUNIPROTAC	Modulator	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and pharmacological evaluation of a series of new 3-methyl-1,4-disubstituted-piperidine analgesics. J Med Chem. 1990 Oct;33(10):2876-82.