A-971432   Click here for help

GtoPdb Ligand ID: 9496

Compound class: Synthetic organic
Comment: A-971432 is an orally bioavailable selective sphingosine-1-phosphate receptor 5 (S1P5R) agonist, notably with no S1P1R activity. It is compound 29 in [3] and is claimed in patent WO2010093704 [2]. A-971432 is suitable for differentiating S1P1 vs. S1P5 biology in vivo. The compound is being investigated for treatment efficacy in neurodegenerative disorders.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 49.77
Molecular weight 365.06
XLogP 3.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C1CN(C1)Cc1ccc(cc1)OCc1ccc(c(c1)Cl)Cl
Isomeric SMILES OC(=O)C1CN(C1)Cc1ccc(cc1)OCc1ccc(c(c1)Cl)Cl
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)
InChI Key WAAWETUDFSIYSD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-({4-[(3,4-dichlorophenyl)methoxy]phenyl}methyl)azetidine-3-carboxylic acid
Database Links Click here for help
GtoPdb PubChem SID 329968436
PubChem CID 46872626
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Tocris
A 971432
Cat. No. 5766