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GRI 977143 50mg

CAT: 0628-A15343-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A15343-50Size:50 mg
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CAS Number
325850-81-5

Chemical Information

2-[[3-(1,3-Dioxo-1H-benz[de]isoquinolin-2(3H)-yl)propyl]thio]benzoic acid

GRI977143 is a benzoisoquinoline that is 1H-benzo[de]isoquinoline-1,3(2H)-dione in which the hydrogen attached to the nitrogen has been replaced by a 3-[(2-carboxyphenyl)thio]propyl group.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. It has a role as an apoptosis inhibitor and a G-protein-coupled receptor agonist. It is a member of benzoic acids, an aryl sulfide and a benzoisoquinoline.

CAS Number325850-81-5
PubChem CID3114900
IUPAC Name2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid
Molecular FormulaC22H17NO4S
Molecular Weight391.4
XLogP4.2
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity594
SMILES
C1=CC=C(C(=C1)C(=O)O)SCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O
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
Chemical Structure
2D Structure
2D structure of 2-[[3-(1,3-Dioxo-1H-benz[de]isoquinolin-2(3H)-yl)propyl]thio]benzoic acid
CAS: 325850-81-5
CID: 3114900
Formula: C22H17NO4S
MW: 391.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.4
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass391.08782920
Monoisotopic Mass391.08782920
Topological Polar Surface Area100 Ų
Heavy Atom Count28
Formal Charge0
Complexity594
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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