compound 42 [PMID: 22420767]   Click here for help

GtoPdb Ligand ID: 5794

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 68.52
Molecular weight 446.13
XLogP 4.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ClC1CCC(CC1Cl)c1cnn2c1ncc(c2C)C(=O)NCCOc1ccccc1
Isomeric SMILES ClC1CCC(CC1Cl)c1cnn2c1ncc(c2C)C(=O)NCCOc1ccccc1
InChI InChI=1S/C22H24Cl2N4O2/c1-14-17(22(29)25-9-10-30-16-5-3-2-4-6-16)12-26-21-18(13-27-28(14)21)15-7-8-19(23)20(24)11-15/h2-6,12-13,15,19-20H,7-11H2,1H3,(H,25,29)
InChI Key BHDJYYFELGTSTL-UHFFFAOYSA-N
References
1. Blad CC, van Veldhoven JP, Klopman C, Wolfram DR, Brussee J, Lane JR, Ijzerman AP. (2012)
Novel 3,6,7-substituted pyrazolopyrimidines as positive allosteric modulators for the hydroxycarboxylic acid receptor 2 (GPR109A).
J Med Chem, 55 (7): 3563-7. [PMID:22420767]