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CHEBI:45409 - ritonavir

ChEBI IDCHEBI:45409
ChEBI Nameritonavir
Stars
DefinitionAn L-valine derivative that is L-valinamide in which α-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.
Secondary ChEBI IDCHEBI:8873
Last Modified16 April 2024
DownloadsMolfile
FormulaC37H48N6O5S2
Net Charge0
Average Mass720.962
Monoisotopic Mass720.31276
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIInChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChIKeyNCDNCNXCDXHOMX-XGKFQTDJSA-N
Wikipedia
Roles Classification
Chemical Role:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Roles:
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
HIV protease inhibitor  An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly.
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
Application:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
ChEBI Ontology
Outgoing Relation(s)
ritonavir (CHEBI:45409) has role antiviral drug (CHEBI:36044)
ritonavir (CHEBI:45409) has role environmental contaminant (CHEBI:78298)
ritonavir (CHEBI:45409) has role HIV protease inhibitor (CHEBI:35660)
ritonavir (CHEBI:45409) has role xenobiotic (CHEBI:35703)
ritonavir (CHEBI:45409) is a L-valine derivative (CHEBI:84129)
ritonavir (CHEBI:45409) is a 1,3-thiazoles (CHEBI:38418)
ritonavir (CHEBI:45409) is a carbamate ester (CHEBI:23003)
ritonavir (CHEBI:45409) is a carboxamide (CHEBI:37622)
ritonavir (CHEBI:45409) is a ureas (CHEBI:47857)
Incoming Relation(s)
Kaletra (CHEBI:145924) has part ritonavir (CHEBI:45409)
Paxlovid (CHEBI:192712) has part ritonavir (CHEBI:45409)
Technivie (CHEBI:90919) has part ritonavir (CHEBI:45409)
Viekira Pak (CHEBI:85177) has part ritonavir (CHEBI:45409)
IUPAC Name 
N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N2-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide
INN  Source
ritonavirChemIDplus
Manual XrefsDatabases
C07240KEGG COMPOUND
RITPDBeChem
RitonavirWikipedia
D00427KEGG DRUG
HMDB0014646HMDB
LSM-5623LINCS
2391DrugCentral
Registry NumbersSources
Reaxys:768009Reaxys
CAS:155213-67-5KEGG COMPOUND
CAS:155213-67-5ChemIDplus
Citations