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CHEBI:101064 - Ro 48-8071

ChEBI IDCHEBI:101064
ChEBI NameRo 48-8071
Stars
DefinitionAn aromatic ketone that is 2-fluoro-4'-bromobenzophenone in which the hydrogen at position 4 (meta to the fluoro group) is replaced by a 6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy group. An inhibitor of lanosterol synthase.
Last Modified31 March 2016
DownloadsMolfile
FormulaC23H27BrFNO2
Net Charge0
Average Mass448.376
Monoisotopic Mass447.12092
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C23H27BrFNO2/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/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKeyCMYCCJYVZIMDFU-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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 (CHEBI:101064) has functional parent benzophenone (CHEBI:41308)
Ro 48-8071 (CHEBI:101064) has role antineoplastic agent (CHEBI:35610)
Ro 48-8071 (CHEBI:101064) has role EC 5.4.99.7 (lanosterol synthase) inhibitor (CHEBI:101086)
Ro 48-8071 (CHEBI:101064) is a aromatic ether (CHEBI:35618)
Ro 48-8071 (CHEBI:101064) is a aromatic ketone (CHEBI:76224)
Ro 48-8071 (CHEBI:101064) is a bromobenzenes (CHEBI:37149)
Ro 48-8071 (CHEBI:101064) is a monofluorobenzenes (CHEBI:83575)
Ro 48-8071 (CHEBI:101064) is a olefinic compound (CHEBI:78840)
Ro 48-8071 (CHEBI:101064) is a tertiary amino compound (CHEBI:50996)
Ro 48-8071 (CHEBI:101064) is conjugate base of Ro 48-8071(1+) (CHEBI:101224)
Incoming Relation(s)
Ro 48-8071(1+) (CHEBI:101224) is conjugate acid of Ro 48-8071 (CHEBI:101064)
IUPAC Name 
(4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone
Registry NumbersSources
Reaxys:9437469Reaxys
CAS:161582-11-2ChemIDplus
Citations