MK-0812   Click here for help

GtoPdb Ligand ID: 9048

Synonyms: MK0812
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MK-0812 is an antagonist of chemokine (C-C motif) receptor 2 (the CCR2 chemokine receptor) [1] being investigated for its anti-inflammatory action.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 63.69
Molecular weight 469.26
XLogP 2.5
No. Lipinski's rules broken 0
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Canonical SMILES COC1COCCC1NC1CCC(C1)(C(C)C)C(=O)N1CCc2c(C1)cc(cn2)C(F)(F)F
Isomeric SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCc2c(C1)cc(cn2)C(F)(F)F
InChI InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1
1. Wisniewski T, Bayne E, Flanagan J, Shao Q, Wnek R, Matheravidathu S, Fischer P, Forrest MJ, Peterson L, Song X et al.. (2010)
Assessment of chemokine receptor function on monocytes in whole blood: In vitro and ex vivo evaluations of a CCR2 antagonist.
J Immunol Methods, 352 (1-2): 101-10. [PMID:19913021]