MK-886   Click here for help

GtoPdb Ligand ID: 2655

Synonyms: L 663536 | MK886
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MK-886 is an orally active inhibitor of 5-lipoxygenase-activating protein (FLAP) that inhibits leukotriene biosynthesis. The compound is also a PPARα antagonist.
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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 8
Topological polar surface area 67.53
Molecular weight 471.2
XLogP 8.06
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)Cn1c2ccc(cc2c(c1CC(C(=O)O)(C)C)SC(C)(C)C)C(C)C
Isomeric SMILES Clc1ccc(cc1)Cn1c2ccc(cc2c(c1CC(C(=O)O)(C)C)SC(C)(C)C)C(C)C
InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
InChI Key QAOAOVKBIIKRNL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
Synonyms Click here for help
L 663536 | MK886
Database Links Click here for help
BindingDB Ligand 50006805
CAS Registry No. 118414-82-7 (source: Scifinder)
ChEBI CHEBI:141530
ChEMBL Ligand CHEMBL29097
GtoPdb PubChem SID 135650618
PubChem CID 3651377
RCSB PDB Ligand QY7
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Wikipedia MK_886

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Tocris
MK 886
Cat. No. 1311