compound 57 [PMID: 16610804]   Click here for help

GtoPdb Ligand ID: 8771

Compound class: Synthetic organic
Comment: Compound 57 inhibits human cytosolic phospholipase A2α (PLA2G4A) [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 1
Rotatable bonds 18
Topological polar surface area 104.06
Molecular weight 523.26
XLogP 7.67
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCOc1ccc(cc1)OCC(=O)Cn1cc(c2c1ccc(c2)C(=O)O)C(=O)OC
Isomeric SMILES CCCCCCCCCCOc1ccc(cc1)OCC(=O)Cn1cc(c2c1ccc(c2)C(=O)O)C(=O)OC
InChI InChI=1S/C30H37NO7/c1-3-4-5-6-7-8-9-10-17-37-24-12-14-25(15-13-24)38-21-23(32)19-31-20-27(30(35)36-2)26-18-22(29(33)34)11-16-28(26)31/h11-16,18,20H,3-10,17,19,21H2,1-2H3,(H,33,34)
InChI Key NXDZVUAKVFVDSL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL443834
GtoPdb PubChem SID 252827429
PubChem CID 11670893
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