EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:82960 - raltegravir

ChEBI IDCHEBI:82960
ChEBI Nameraltegravir
Stars
DefinitionA pyrimidone that is pyrimidin-4(3H)-one in which the hydrogens at positions 2, 3, 5 and 6 are replaced by 2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl, methyl, hydroxy, and N-[(4-fluorophenyl)methyl]aminoacyl groups, respectively. It is an antiretroviral drug used for treatment of HIV infection.
Last Modified19 May 2021
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H21FN6O5
Net Charge0
Average Mass444.423
Monoisotopic Mass444.15575
SMILESCc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
InChIInChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
InChIKeyCZFFBEXEKNGXKS-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
HIV-1 integrase inhibitor  An inhibitor of HIV-1 integrase, an enzyme required for the integration of the genetic material of the retrovirus into the DNA of the infected cells.
Application:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
ChEBI Ontology
Outgoing Relation(s)
raltegravir (CHEBI:82960) has role antiviral drug (CHEBI:36044)
raltegravir (CHEBI:82960) has role HIV-1 integrase inhibitor (CHEBI:67268)
raltegravir (CHEBI:82960) is a 1,2,4-oxadiazole (CHEBI:46809)
raltegravir (CHEBI:82960) is a dicarboxylic acid amide (CHEBI:23690)
raltegravir (CHEBI:82960) is a hydroxypyrimidine (CHEBI:38340)
raltegravir (CHEBI:82960) is a monofluorobenzenes (CHEBI:83575)
raltegravir (CHEBI:82960) is a pyrimidone (CHEBI:38337)
raltegravir (CHEBI:82960) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
INNs  Source
raltegravirWHO MedNet
raltégravirWHO MedNet
raltegravirumWHO MedNet
raltegravirWHO MedNet
Synonyms  Source
MK-0518DrugCentral
MK0518DrugCentral
MK 0518ChemIDplus
Manual XrefsDatabases
DB06817DrugBank
D06676KEGG DRUG
RaltegravirWikipedia
LSM-5233LINCS
2352DrugCentral
RLTPDBeChem
16445111ChemSpider
Registry NumbersSources
Reaxys:10696228Reaxys
CAS:518048-05-0ChemIDplus
Citations