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CHEBI:85183 - ombitasvir

ChEBI IDCHEBI:85183
ChEBI Nameombitasvir
Stars
DefinitionA dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC50H67N7O8
Net Charge0
Average Mass894.127
Monoisotopic Mass893.50511
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIInChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyPIDFDZJZLOTZTM-KHVQSSSXSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
hepatitis C virus nonstructural protein 5A inhibitor  Any inhibitor of hepatitis C virus nonstructural protein 5A.
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)
ombitasvir (CHEBI:85183) has functional parent Val-Pro (CHEBI:73701)
ombitasvir (CHEBI:85183) has role antiviral drug (CHEBI:36044)
ombitasvir (CHEBI:85183) has role hepatitis C virus nonstructural protein 5A inhibitor (CHEBI:85185)
ombitasvir (CHEBI:85183) is a aromatic amide (CHEBI:62733)
ombitasvir (CHEBI:85183) is a carbamate ester (CHEBI:23003)
ombitasvir (CHEBI:85183) is a dipeptide (CHEBI:46761)
ombitasvir (CHEBI:85183) is a pyrrolidines (CHEBI:38260)
Incoming Relation(s)
Technivie (CHEBI:90919) has part ombitasvir (CHEBI:85183)
Viekira Pak (CHEBI:85177) has part ombitasvir (CHEBI:85183)
IUPAC Name 
dimethyl ([(2S,5S)-1-(4-tert-butylphenyl)pyrrolidine-2,5-diyl]bis{(4,1-phenylene)carbamoyl(2S)pyrrolidine-2,1-diyl[(2S)-3-methyl-1-oxobutane-1,2-diyl]})biscarbamate
INN  Source
ombitasvirChemIDplus
Synonyms  Source
ABT 267ChemIDplus
ABT-267ChemIDplus
Manual XrefsDatabases
D10576KEGG DRUG
OmbitasvirWikipedia
4912DrugCentral
Registry NumbersSources
Reaxys:24582175Reaxys
CAS:1258226-87-7KEGG DRUG
CAS:1258226-87-7ChemIDplus
Citations