Ro 41-5253 (CHEBI:90706)

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CHEBI:90706 - Ro 41-5253

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ChEBI ID	CHEBI:90706
ChEBI Name	Ro 41-5253
Stars
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.
Last Modified	8 December 2015
Submitter	Gareth Owen
Downloads	Molfile

Formula	C28H36O5S
Net Charge	0
Average Mass	484.658
Monoisotopic Mass	484.22835
SMILES	CCCCCCCOc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCS2(=O)=O
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

Roles Classification

Chemical Role:	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:	apoptosis inducer Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms. retinoic acid receptor alpha antagonist A retinoic acid receptor antagonist that antagonises retinoic acid receptor α.
Application:	retinoic acid receptor alpha antagonist A retinoic acid receptor antagonist that antagonises retinoic acid receptor α.

ChEBI Ontology

Outgoing Relation(s)
	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	Source
LG-629	ChemIDplus
LG629	ChemIDplus
Ro-41-5253	ChemIDplus

Registry Numbers	Sources
Reaxys:8173393	Reaxys
CAS:144092-31-9	ChemIDplus

Citations