etravirine (CHEBI:63589)

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ChEBI Name	etravirine

ChEBI ID	CHEBI:63589

Definition	An aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Anonymous

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Formula

C20H15BrN6O

Net Charge

Average Mass

435.27700

Monoisotopic Mass

434.04907

InChI

InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

InChIKey

PYGWGZALEOIKDF-UHFFFAOYSA-N

SMILES

Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	HIV-1 reverse transcriptase inhibitor An entity which inhibits the activity of HIV-1 reverse transcriptase. antiviral agent A substance that destroys or inhibits replication of viruses.

ChEBI Ontology
Outgoing	etravirine (CHEBI:63589) has role antiviral agent (CHEBI:22587) etravirine (CHEBI:63589) has role HIV-1 reverse transcriptase inhibitor (CHEBI:53756) etravirine (CHEBI:63589) is a aminopyrimidine (CHEBI:38338) etravirine (CHEBI:63589) is a aromatic ether (CHEBI:35618) etravirine (CHEBI:63589) is a dinitrile (CHEBI:51308) etravirine (CHEBI:63589) is a organobromine compound (CHEBI:37141)

IUPAC Name

4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

INN	Source
etravirine	KEGG DRUG

Last Modified

16 September 2014