SAR100842   Click here for help

GtoPdb Ligand ID: 11315

Synonyms: Edg-2 receptor inhibitor 1 | SAR-100842
Compound class: Synthetic organic
Comment: SAR100842 is an orally active selective LPA1 receptor antagonist [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 84.86
Molecular weight 445.19
XLogP 4.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1OCCc1cccc(c1)C)C(=O)NC1(Cc2c(C1)cccc2)C(=O)O
Isomeric SMILES COc1ccc(cc1OCCc1cccc(c1)C)C(=O)NC1(Cc2c(C1)cccc2)C(=O)O
InChI InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)
InChI Key SOJDTNUCCXWTMG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
Synonyms Click here for help
Edg-2 receptor inhibitor 1 | SAR-100842
Database Links Click here for help
CAS Registry No. 1195941-38-8 (source: PubChem)
ChEMBL Ligand CHEMBL3621969
GtoPdb PubChem SID 434321750
PubChem CID 44481866
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