ombitasvir (CHEBI:85183)

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CHEBI:85183 - ombitasvir

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ChEBI ID	CHEBI:85183
ChEBI Name	ombitasvir
Stars
Definition	A 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 Modified	22 February 2017
Submitter	Steve
Downloads	Molfile

Formula	C50H67N7O8
Net Charge	0
Average Mass	894.127
Monoisotopic Mass	893.50511
SMILES	COC(=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
InChI	InChI=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
InChIKey	PIDFDZJZLOTZTM-KHVQSSSXSA-N

Wikipedia

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	anti-HBV agent An antiviral agent that destroys or inhibits the replication of the hepatitis B virus. antiviral drug A substance used in the prophylaxis or therapy of virus diseases. hepatitis C virus nonstructural protein 5A inhibitor Any inhibitor of hepatitis C virus nonstructural protein 5A. antiviral agent A substance that destroys or inhibits replication of viruses.
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 anti-HBV agent (CHEBI:64951)
	ombitasvir (CHEBI:85183) has role antiviral agent (CHEBI:22587)
	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
ombitasvir	ChemIDplus

Synonyms	Source
ABT 267	ChemIDplus
ABT-267	ChemIDplus

Brand Names	Source
Ombitasvir component of technivie	ChEMBL
Ombitasvir component of viekirax	ChEMBL

Manual Xrefs	Databases
4912	DrugCentral
D10576	KEGG DRUG
Ombitasvir	Wikipedia

Registry Numbers	Sources
Reaxys:24582175	Reaxys
CAS:1258226-87-7	KEGG DRUG
CAS:1258226-87-7	ChemIDplus

Citations