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CHEBI:101097 - Ro 48-8071 fumarate

ChEBI IDCHEBI:101097
ChEBI NameRo 48-8071 fumarate
Stars
DefinitionA fumarate salt obtained by combining Ro 48-8071 with one molar equivalent of fumaric acid. An inhibitor of lanosterol synthase.
Last Modified31 March 2016
DownloadsMolfile
FormulaC23H27BrFNO2.C4H4O4
Net Charge0
Average Mass564.448
Monoisotopic Mass563.13188
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H27BrFNO2.C4H4O4/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18;5-3(6)1-2-4(7)8/h3,8-13,17H,1,4-7,14-16H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXCYAYLWZCRGKDS-WLHGVMLRSA-N
Roles Classification
Biological Role:
EC 5.4.99.7 (lanosterol synthase) inhibitor  An EC 5.4.99.* (intramolecular transferase transferring other groups) inhibitor that interferes with the action of lanosterol synthase (EC 5.4.99.7).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
Ro 48-8071 fumarate (CHEBI:101097) has part fumarate(1−) (CHEBI:37154)
Ro 48-8071 fumarate (CHEBI:101097) has part Ro 48-8071(1+) (CHEBI:101224)
Ro 48-8071 fumarate (CHEBI:101097) has role antineoplastic agent (CHEBI:35610)
Ro 48-8071 fumarate (CHEBI:101097) has role EC 5.4.99.7 (lanosterol synthase) inhibitor (CHEBI:101086)
Ro 48-8071 fumarate (CHEBI:101097) is a fumarate salt (CHEBI:50921)
IUPAC Names 
(4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone (2E)-but-2-enedioate
6-[4-(4-bromobenzoyl)-3-fluorophenoxy]-N-methyl-N-(prop-2-en-1-yl)hexan-1-aminium (2E)-3-carboxyprop-2-enoate
Registry NumbersSources
Reaxys:9462030Reaxys
CAS:189197-69-1ChemIDplus
Citations