EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:90687 - BIIB021

ChEBI IDCHEBI:90687
ChEBI NameBIIB021
Stars
DefinitionA member of the class of 2-aminopurines that is 2-aminopurine which is substituted by a chlorine at position 6 and by a (4-methoxy-3,5-dimethylpyridin-2-yl)methyl group at position 9.
Last Modified25 February 2016
Submittermziehm
DownloadsMolfile
FormulaC14H15ClN6O
Net Charge0
Average Mass318.768
Monoisotopic Mass318.09959
SMILESCOc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKeyQULDDKSCVCJTPV-UHFFFAOYSA-N
Roles Classification
Biological Role:
Hsp90 inhibitor  An EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor that blocks the action of heat shock protein 90.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
BIIB021 (CHEBI:90687) has role antineoplastic agent (CHEBI:35610)
BIIB021 (CHEBI:90687) has role Hsp90 inhibitor (CHEBI:63962)
BIIB021 (CHEBI:90687) is a 2-aminopurines (CHEBI:20702)
BIIB021 (CHEBI:90687) is a aromatic ether (CHEBI:35618)
BIIB021 (CHEBI:90687) is a organochlorine compound (CHEBI:36683)
BIIB021 (CHEBI:90687) is a pyridines (CHEBI:26421)
IUPAC Name 
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
Synonyms  Source
BIIB-021ChemIDplus
CNF2024ChemIDplus
BIIB 021ChemIDplus
94MChEBI
Manual XrefsDatabases
94MPDBeChem
LSM-5627LINCS
Registry NumbersSources
Reaxys:11080986Reaxys
CAS:848695-25-0ChemIDplus
Citations