GRI977143 (CHEBI:139224)

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ChEBI Name	GRI977143

ChEBI ID	CHEBI:139224

Definition	A benzoisoquinoline that is 1H-benzo[de]isoquinoline-1,3(2H)-dione in which the hydrogen attached to the nitrogen has been replaced by a 3-[(2-carboxyphenyl)thio]propyl group. It is a selective LPA₂ receptor non-lipid agonist.

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

Submitter	Sabrina Toro

Supplier Information

Download	Molfile XML SDF

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Formula

C22H17NO4S

Net Charge

Average Mass

391.442

Monoisotopic Mass

391.08783

InChI

InChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)

InChIKey

GMVZUCHUOYUMLL-UHFFFAOYSA-N

SMILES

C(N1C(C2=C3C(C1=O)=CC=CC3=CC=C2)=O)CCSC4=C(C(O)=O)C=CC=C4

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):	G-protein-coupled receptor agonist An agonist that binds to and activates G-protein-coupled receptors apoptosis inhibitor Any substance that inhibits the process of apoptosis (programmed cell death) in multi-celled organisms.

ChEBI Ontology
Outgoing	GRI977143 (CHEBI:139224) has role apoptosis inhibitor (CHEBI:68494) GRI977143 (CHEBI:139224) has role G-protein-coupled receptor agonist (CHEBI:70998) GRI977143 (CHEBI:139224) is a aryl sulfide (CHEBI:35683) GRI977143 (CHEBI:139224) is a benzoic acids (CHEBI:22723) GRI977143 (CHEBI:139224) is a benzoisoquinoline (CHEBI:39200)

IUPAC Name

2-{[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]sulfanyl}benzoic acid

Synonyms	Sources
2-{[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]thio}benzoic acid	IUPAC
GRI 977143	ChEBI
GRI-977143	ChEBI

Last Modified

05 December 2017