cobicistat (CHEBI:72291)

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CHEBI:72291 - cobicistat

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ChEBI ID	CHEBI:72291
ChEBI Name	cobicistat
Stars
Definition	A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoic acid with the amino group of 1,3-thiazol-5-ylmethyl [(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate. Acts as a pharmacoenhancer in treatment of HIV-1 by inhibiting P450 enzymes that metabolise other medications..
Last Modified	22 February 2017
Submitter	Steve
Downloads	Molfile

Formula	C40H53N7O5S2
Net Charge	0
Average Mass	776.042
Monoisotopic Mass	775.35496
SMILES	CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChI	InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1
InChIKey	ZCIGNRJZKPOIKD-CQXVEOKZSA-N

Wikipedia

Roles Classification

Biological Role:

P450 inhibitor An enzyme inhibitor that interferes with the activity of cytochrome P450 involved in catalysis of organic substances.

ChEBI Ontology

Outgoing Relation(s)
	cobicistat (CHEBI:72291) has role P450 inhibitor (CHEBI:50183)
	cobicistat (CHEBI:72291) is a 1,3-thiazoles (CHEBI:38418)
	cobicistat (CHEBI:72291) is a carbamate ester (CHEBI:23003)
	cobicistat (CHEBI:72291) is a monocarboxylic acid amide (CHEBI:29347)
	cobicistat (CHEBI:72291) is a morpholines (CHEBI:38785)
	cobicistat (CHEBI:72291) is a ureas (CHEBI:47857)
Incoming Relation(s)
	Genvoya (CHEBI:90922) has part cobicistat (CHEBI:72291)
	Prezcobix (CHEBI:90928) has part cobicistat (CHEBI:72291)

IUPAC Name
1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate

INNs	Source
cobicistat	KEGG DRUG
cobicistatum	WHO MedNet
cobicistat	WHO MedNet
cobicistat	WHO MedNet

Synonyms	Source
GS-9350	ChemIDplus
GS 9350	ChemIDplus

Manual Xrefs	Databases
WO2012151165	Patent
US2010256366	Patent
WO2008010921	Patent
Cobicistat	Wikipedia
4299	DrugCentral

Registry Numbers	Sources
Reaxys:13088386	Reaxys
CAS:1004316-88-4	KEGG DRUG
CAS:1004316-88-4	ChemIDplus

Citations