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CHEBI:63608 - maraviroc

ChEBI IDCHEBI:63608
ChEBI Namemaraviroc
Stars
DefinitionA monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells.
Last Modified22 February 2017
DownloadsMolfile
FormulaC29H41F2N5O
Net Charge0
Average Mass513.677
Monoisotopic Mass513.32792
SMILESCc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1
InChIKeyGSNHKUDZZFZSJB-QYOOZWMWSA-N
Wikipedia
Roles Classification
Biological Roles:
HIV fusion inhibitor  A drug which interferes with the binding, fusion and entry of an HIV virion to a human cell. By blocking this step in HIV's replication cycle, such agents slow the progression from HIV infection to AIDS.
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
chemokine receptor 5 antagonist  An antogonist that blocks chemokine receptor 5 (CCR5).
Applications:
HIV fusion inhibitor  A drug which interferes with the binding, fusion and entry of an HIV virion to a human cell. By blocking this step in HIV's replication cycle, such agents slow the progression from HIV infection to AIDS.
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
ChEBI Ontology
Outgoing Relation(s)
maraviroc (CHEBI:63608) has role antiviral drug (CHEBI:36044)
maraviroc (CHEBI:63608) has role chemokine receptor 5 antagonist (CHEBI:63673)
maraviroc (CHEBI:63608) has role HIV fusion inhibitor (CHEBI:59886)
maraviroc (CHEBI:63608) is a azabicycloalkane (CHEBI:38295)
maraviroc (CHEBI:63608) is a monocarboxylic acid amide (CHEBI:29347)
maraviroc (CHEBI:63608) is a organofluorine compound (CHEBI:37143)
maraviroc (CHEBI:63608) is a triazoles (CHEBI:35727)
IUPAC Name 
4,4-difluoro-N-{(1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl}cyclohexanecarboxamide
INNs  Source
maravirocKEGG DRUG
maravirocWHO MedNet
maravirocWHO MedNet
maravirocumWHO MedNet
maravirocWHO MedNet
Manual XrefsDatabases
D06670KEGG DRUG
DB04835DrugBank
MaravirocWikipedia
Registry NumbersSources
Reaxys:10131963Reaxys
CAS:376348-65-1KEGG DRUG
CAS:376348-65-1ChemIDplus
Citations