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
Immunopharmacology Disease
Disease X-Refs Comment References
Rheumatoid arthritis Disease Ontology: DOID:7148
OMIM: 180300
Phase 2 trial NCT00542022 in RA was completed- no further progress recorded.
Relapsing-remitting multiple sclerosis Disease Ontology: DOID:2378
Phase 2 trial NCT00239655 in RRMS was terminated.