CHEBI:90706 - Ro 41-5253

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ChEBI Name Ro 41-5253
ChEBI ID CHEBI:90706
Definition A thiochromane that is 3,4-dihydro-2H-1-benzothiopyran S,S-dioxide in which the hydrogens at position 4 are both replaced by methyl groups, the hydrogens at position 7 is replaced by a heptyloxy group, while the hydrogen at position 6 is replaced by a 1-phenylprop-1-en-2-yl group, the phenyl group of which is substituted at the para position by a carboxy group. It is a selective antagonist for retinoic acid receptor α.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C28H36O5S
Net Charge 0
Average Mass 484.650
Monoisotopic Mass 484.22835
InChI InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)/b20-17+
InChIKey JEIWQRITHXYGIF-LVZFUZTISA-N
SMILES S1(=O)(=O)C2=C(C(CC1)(C)C)C=C(\C(=C\C3=CC=C(C(=O)O)C=C3)\C)C(=C2)OCCCCCCC
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): retinoic acid receptor alpha antagonist
A retinoic acid receptor antagonist that antagonises retinoic acid receptor alpha.
apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application(s): retinoic acid receptor alpha antagonist
A retinoic acid receptor antagonist that antagonises retinoic acid receptor alpha.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Ro 41-5253 (CHEBI:90706) has role apoptosis inducer (CHEBI:68495)
Ro 41-5253 (CHEBI:90706) has role retinoic acid receptor α antagonist (CHEBI:90713)
Ro 41-5253 (CHEBI:90706) is a aromatic ether (CHEBI:35618)
Ro 41-5253 (CHEBI:90706) is a benzoic acids (CHEBI:22723)
Ro 41-5253 (CHEBI:90706) is a sulfone (CHEBI:35850)
Ro 41-5253 (CHEBI:90706) is a thiochromane (CHEBI:50747)
IUPAC Name
4-{(1E)-2-[7-(heptyloxy)-4,4-dimethyl-1,1-dioxido-3,4-dihydro-2H-1-benzothiopyran-6-yl]prop-1-en-1-yl}benzoic acid
Synonyms Sources
LG-629 ChemIDplus
LG629 ChemIDplus
Ro-41-5253 ChemIDplus
Registry Numbers Types Sources
144092-31-9 CAS Registry Number ChemIDplus
8173393 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
23102850 PubMed citation Europe PMC
24495389 PubMed citation Europe PMC
25896049 PubMed citation Europe PMC
9724098 PubMed citation Europe PMC
Last Modified
08 December 2015