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]
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) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
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]
Molecular Interaction Atlas (MIA) 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.