MK-0249   Click here for help

GtoPdb Ligand ID: 7346

Synonyms: MK 0249 | MK0249
Compound class: Synthetic organic
Comment: H3 receptor inverse agonists may be efficacious for central nervous system disorders, including excessive daytime sleepiness, attention deficit hyperactivity disorder, Alzheimer disease, ethanol addiction, and obesity [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 46.84
Molecular weight 431.18
XLogP 5.04
No. Lipinski's rules broken 1
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Canonical SMILES Cc1nc2cccc(c2c(=O)n1c1ccc(cc1)OCCCN1CCCC1)C(F)(F)F
Isomeric SMILES Cc1nc2cccc(c2c(=O)n1c1ccc(cc1)OCCCN1CCCC1)C(F)(F)F
InChI InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
H3 receptor Hs Agonist Inverse agonist 8.8 pKi - 2
pKi 8.8 (Ki 1.7x10-9 M) [2]
H3 receptor Hs Antagonist Antagonist 8.2 pKi - 3
pKi 8.2 [3]
H1 receptor Hs Antagonist Antagonist <5.0 pKi - 3
pKi <5.0 (Ki >1x10-5 M) [3]
H2 receptor Hs Antagonist Antagonist <5.0 pKi - 3
pKi <5.0 (Ki >1x10-5 M) [3]
H4 receptor Hs Antagonist Antagonist <5.0 pKi - 3
pKi <5.0 (Ki >1x10-5 M) [3]