MK-0812   

GtoPdb Ligand ID: 9048

Synonyms: MK0812
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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key MTMDXAIUENDNDL-RJSMDTJLSA-N
No information available.
Summary of Clinical Use
MK-0812 has completed a Phase II efficacy, tolerability and safety clinical trial in patients with rheumatoid arthritis (NCT00542022), and a Phase II trial in patients with relapsing-remitting multiple sclerosis (NCT00239655).
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT00239655 A Study to Assess the Effects of MK0812 on Disease Activity in Patients With Relapsing-Remitting Multiple Sclerosis as Measured by Magnetic Resonance Imaging (MRI)(0812-003)(COMPLETED) Phase 2 Interventional Merck Sharp & Dohme Corp.
NCT00542022 Efficacy, Tolerability and Safety Study in Rheumatoid Arthritis (0812-008) Phase 2 Interventional Merck Sharp & Dohme Corp.