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CHEBI:63589 - etravirine

ChEBI IDCHEBI:63589
ChEBI Nameetravirine
Stars
DefinitionAn 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
Last Modified16 September 2014
DownloadsMolfile
FormulaC20H15BrN6O
Net Charge0
Average Mass435.285
Monoisotopic Mass434.04907
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIInChI=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)
InChIKeyPYGWGZALEOIKDF-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
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 Relation(s)
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
etravirineKEGG DRUG
Manual XrefsDatabases
D04112KEGG DRUG
EtravirineWikipedia
DB06414DrugBank
Registry NumbersSources
Reaxys:8945855Reaxys
CAS:269055-15-4KEGG DRUG
CAS:269055-15-4ChemIDplus
Citations