compound 30 [PMID: 15953724]   Click here for help

GtoPdb Ligand ID: 8812

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 30 was designed as an inhibitor of inducible microsomal prostaglandin E2 synthase (mPGES1; PTGES) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 42.23
Molecular weight 539.2
XLogP 9.57
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)c1ccc(c(c1)F)c1ccccc1C)C
Isomeric SMILES Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)c1ccc(c(c1)F)c1ccccc1C)C
InChI InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
InChI Key IYCJVTFMIQICDJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL180650
GtoPdb PubChem SID 252827470
PubChem CID 11526708
RCSB PDB Ligand 4DV
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SynPHARM 82842 (in complex with mPGES1)