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
SMILES / InChI / InChIKey
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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
InChI Key DDDZBLNULGDPGA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
Synonyms Click here for help
MK 0249 | MK0249
Database Links Click here for help
CAS Registry No. 1167574-41-5 (source: PubChem)
ChEMBL Ligand CHEMBL476323
GtoPdb PubChem SID 178103918
PubChem CID 11697697
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Wikipedia MK-0249