CHEBI:45409 - ritonavir

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ChEBI Name ritonavir
ChEBI ID CHEBI:45409
Definition An L-valine derivative that is an 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.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:8873
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Formula C37H48N6O5S2
Net Charge 0
Average Mass 720.94400
Monoisotopic Mass 720.313
InChI InChI=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
InChIKey NCDNCNXCDXHOMX-XGKFQTDJSA-N
SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Roles Classification
Chemical Role(s): environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Role(s): 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.
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.
Application(s): antiviral drug
A substance used in the prophylaxis or therapy of virus diseases.
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ChEBI Ontology
Outgoing 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 1,3-thiazoles (CHEBI:38418)
ritonavir (CHEBI:45409) is a L-valine derivative (CHEBI:84129)
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 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
ritonavir ChemIDplus
Manual Xrefs Databases
2391 DrugCentral
C07240 KEGG COMPOUND
D00427 KEGG DRUG
HMDB0014646 HMDB
LSM-5623 LINCS
RIT PDBeChem
Ritonavir Wikipedia
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Registry Numbers Types Sources
155213-67-5 CAS Registry Number KEGG COMPOUND
155213-67-5 CAS Registry Number ChemIDplus
768009 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
11363086 PubMed citation Europe PMC
11363184 PubMed citation Europe PMC
11363300 PubMed citation Europe PMC
11363329 PubMed citation Europe PMC
11363397 PubMed citation Europe PMC
11363517 PubMed citation Europe PMC
11996889 PubMed citation Europe PMC
24202050 PubMed citation Europe PMC
8568292 PubMed citation Europe PMC
9140265 PubMed citation Europe PMC
9278209 PubMed citation Europe PMC
9585800 PubMed citation Europe PMC
Last Modified
22 February 2017
General Comment
2014-10-29 Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag