Ro 48-8071 (CHEBI:101064)

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ChEBI Name	Ro 48-8071

ChEBI ID	CHEBI:101064

Definition	An 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C23H27BrFNO2

Net Charge

Average Mass

448.369

Monoisotopic Mass

447.12092

InChI

InChI=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

InChIKey

CMYCCJYVZIMDFU-UHFFFAOYSA-N

SMILES

C(=O)(C1=CC=C(C=C1F)OCCCCCCN(CC=C)C)C=2C=CC(=CC2)Br

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

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.

ChEBI Ontology
Outgoing	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	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

Last Modified

31 March 2016