A-971432

A-971432
	Ball and stick structure of A-971432
Identifiers
	IUPAC name 1-(4-((3,4-Dichlorobenzyl)oxy)benzyl)azetidine-3-carboxylic acid;
CAS Number	1240308-45-5;
PubChem CID	46872626;
ChemSpider	35523147 ;
UNII	3QLJ2AZ8GW;
CompTox Dashboard (EPA)	DTXSID301045800 ;
Chemical and physical data
Formula	C18H17Cl2NO3
Molar mass	366.24 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES C1C(CN1CC2=CC=C(C=C2)OCC3=CC(=C(C=C3)Cl)Cl)C(=O)O;
	InChI InChI=1S/C18H17Cl2NO3/c19-16-6-3-13(7-17(16)20)11-24-15-4-1-12(2-5-15)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23); Key:WAAWETUDFSIYSD-UHFFFAOYSA-N;
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A-971432 is an orally bioavailable selective agonist of sphingosine-1-phosphate receptor 5 (S1PR5) discovered at AbbVie.^[1] It was discovered using high-throughput chemistry.^[2] S1P5 agonists have been proposed as an innovative mechanism for the treatment of neurodegenerative disorders such as Alzheimer's disease and lysosomal storage disorders such as Niemann–Pick disease.^[3] Stimulation of S1PR5 with A-971432 has been shown to preserve blood-brain barrier integrity and exert a therapeutic effect in an animal model of Huntington's disease.^[4]

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Identifiers

Ball and stick structure of A-971432
IUPAC name 1-(4-((3,4-Dichlorobenzyl)oxy)benzyl)azetidine-3-carboxylic acid
CAS Number	1240308-45-5
PubChem CID	46872626
ChemSpider	35523147^Y
UNII	3QLJ2AZ8GW
CompTox Dashboard (EPA)	DTXSID301045800
Chemical and physical data
Formula	C₁₈H₁₇Cl₂NO₃
Molar mass	366.24 g·mol⁻¹
3D model (JSmol)	Interactive image
SMILES C1C(CN1CC2=CC=C(C=C2)OCC3=CC(=C(C=C3)Cl)Cl)C(=O)O
InChI InChI=1S/C18H17Cl2NO3/c19-16-6-3-13(7-17(16)20)11-24-15-4-1-12(2-5-15)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23) Key:WAAWETUDFSIYSD-UHFFFAOYSA-N
^NY (what is this?)