MK-571   Click here for help

GtoPdb Ligand ID: 10346

Synonyms: MK 571 | MK-0571 | MK571
Compound class: Synthetic organic
Comment: MK-571 is a stereo enantiomer of verlukast [1]. Be aware of the confusion caused by incorrectly using MK-571 as a synonym for verlukast that has arisen in online resources.
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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 12
Topological polar surface area 121.1
Molecular weight 514.12
XLogP 5.21
No. Lipinski's rules broken 2
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Canonical SMILES OC(=O)CCSC(c1cccc(c1)C=Cc1ccc2c(n1)cc(cc2)Cl)SCCC(=O)N(C)C
Isomeric SMILES OC(=O)CCSC(c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)N(C)C
InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CysLT1 receptor Hs Antagonist Antagonist 8.0 pIC50 - 2
pIC50 8.0 (IC50 1x10-8 M) [2]
Description: Antagonism of [3H]LTD4 binding in COS-7 cells.