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CHEBI:139224 - GRI977143

ChEBI IDCHEBI:139224
ChEBI NameGRI977143
Stars
DefinitionA benzoisoquinoline that is 1H-benzo[de]isoquinoline-1,3(2H)-dione in which the hydrogen attached to the nitrogen has been replaced by a 3-[(2-carboxyphenyl)thio]propyl group.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.
Last Modified5 December 2017
Submittersabrina, zfin
DownloadsMolfile
FormulaC22H17NO4S
Net Charge0
Average Mass391.448
Monoisotopic Mass391.08783
SMILESO=C(O)c1ccccc1SCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=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)
InChIKeyGMVZUCHUOYUMLL-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
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 Relation(s)
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  Source
GRI-977143ChEBI
2-{[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]thio}benzoic acidIUPAC
GRI 977143ChEBI
Registry NumbersSources
Reaxys:26636248Reaxys
CAS:325850-81-5ChemIDplus
Citations