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CHEBI:4379 - delavirdine mesylate

ChEBI IDCHEBI:4379
ChEBI Namedelavirdine mesylate
Stars
DefinitionThe monomethanesulfonic acid salt of delavirdine, a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection.
Secondary ChEBI IDsCHEBI:185233, CHEBI:605091
Last Modified6 July 2010
DownloadsMolfile
FormulaC22H28N6O3S.CH4O3S
Net Charge0
Average Mass552.679
Monoisotopic Mass552.18247
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3n2)CC1.CS(=O)(=O)O
InChIInChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)
InChIKeyMEPNHSOMXMALDZ-UHFFFAOYSA-N
Roles Classification
Biological Roles:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
HIV-1 reverse transcriptase inhibitor  An entity which inhibits the activity of HIV-1 reverse transcriptase.
Application:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
ChEBI Ontology
Outgoing Relation(s)
delavirdine mesylate (CHEBI:4379) has part delavirdine (CHEBI:119573)
delavirdine mesylate (CHEBI:4379) has role antiviral drug (CHEBI:36044)
delavirdine mesylate (CHEBI:4379) has role HIV-1 reverse transcriptase inhibitor (CHEBI:53756)
delavirdine mesylate (CHEBI:4379) is a methanesulfonate salt (CHEBI:38037)
IUPAC Name 
N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide methanesulfonate
INN  Source
delavirdine mesilateChEBI
Synonyms  Source
Delavirdine mesylateKEGG COMPOUND
Delavirdine mesilateKEGG COMPOUND
N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide; compound with methanesulfonic acidChEMBL
DELAVIRDINE MESYLATEChEMBL
1-(3-(isopropylamino)-2-pyridyl)-4-((5-methanesulfonamidoindol-2-yl)carbonyl)piperazine monomethanesulfonateChemIDplus
delavirdine monomethanesulfonateChemIDplus
Manual XrefsDatabases
C08087KEGG COMPOUND
D00895KEGG DRUG
Registry NumbersSources
Beilstein:7617470Beilstein
CAS:147221-93-0KEGG COMPOUND
CAS:147221-93-0ChemIDplus