compound 12e [PMID: 18605714]   Click here for help

GtoPdb Ligand ID: 8787

Compound class: Synthetic organic
Comment: Compound 12e is one of the structures tested as an inhibitor of mammalian secreted phospholipases A2 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 111.62
Molecular weight 430.15
XLogP 3.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCc1c(C(=O)C(=O)N)c2c(n1Cc1ccccc1)c1ccccc1cc2OCC(=O)O
Isomeric SMILES CCc1c(C(=O)C(=O)N)c2c(n1Cc1ccccc1)c1ccccc1cc2OCC(=O)O
InChI InChI=1S/C25H22N2O5/c1-2-18-21(24(30)25(26)31)22-19(32-14-20(28)29)12-16-10-6-7-11-17(16)23(22)27(18)13-15-8-4-3-5-9-15/h3-12H,2,13-14H2,1H3,(H2,26,31)(H,28,29)
InChI Key YLSSVFGTKZXLPA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-ethyl-3-oxamoyl-1-(phenylmethyl)benzo[g]indol-4-yl]oxyacetic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL515637
GtoPdb PubChem SID 252827445
PubChem CID 9867345
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