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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[(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group.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.
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
HIV protease inhibitor  An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly.
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
2391DrugCentral
C07240KEGG COMPOUND
D00427KEGG DRUG
HMDB0014646HMDB
LSM-5623LINCS
RITPDBeChem
RitonavirWikipedia
Registry NumbersSources
Reaxys:768009Reaxys
CAS:155213-67-5ChemIDplus
CAS:155213-67-5KEGG COMPOUND
Citations