AS2717638   Click here for help

GtoPdb Ligand ID: 10230

Compound class: Synthetic organic
Comment: AS2717638 is a lysophosphatidic acid receptor 5 (LPA5) antagonist [1]. It is selective for LPA5 over other LPA receptors tested in ligand binding assays.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 86.28
Molecular weight 447.18
XLogP 4.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2c(cc1OC)c(cn(c2=O)c1noc2c1cc(C)cc2)C(=O)N1CCCCC1
Isomeric SMILES COc1cc2c(cc1OC)c(cn(c2=O)c1noc2c1cc(C)cc2)C(=O)N1CCCCC1
InChI InChI=1S/C25H25N3O5/c1-15-7-8-20-18(11-15)23(26-33-20)28-14-19(24(29)27-9-5-4-6-10-27)16-12-21(31-2)22(32-3)13-17(16)25(28)30/h7-8,11-14H,4-6,9-10H2,1-3H3
InChI Key QRMYHYZQUGJBBX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6,7-dimethoxy-2-(5-methyl-1,2-benzoxazol-3-yl)-4-(piperidin-1-ylcarbonyl)isoquinolin-1(2H)-one
Database Links Click here for help
GtoPdb PubChem SID 381744912
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