CHEBI:101097 - Ro 48-8071 fumarate

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ChEBI Name Ro 48-8071 fumarate
ChEBI ID CHEBI:101097
Definition A fumarate salt obtained by combining Ro 48-8071 with one molar equivalent of fumaric acid. An inhibitor of lanosterol synthase.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C27H31BrFNO6
Net Charge 0
Average Mass 564.441
Monoisotopic Mass 563.13188
InChI InChI=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+
InChIKey XCYAYLWZCRGKDS-WLHGVMLRSA-N
SMILES C(=O)(C1=CC=C(C=C1F)OCCCCCCN(CC=C)C)C=2C=CC(=CC2)Br.C(\C(O)=O)=C/C(O)=O
Roles Classification
Biological Role(s): 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(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Numbers Types Sources
189197-69-1 CAS Registry Number ChemIDplus
9462030 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
24486573 PubMed citation Europe PMC
24878988 PubMed citation Europe PMC
25051231 PubMed citation Europe PMC
25761781 PubMed citation Europe PMC
26033687 PubMed citation Europe PMC
26123692 PubMed citation Europe PMC
Last Modified
31 March 2016