GSK2210875   Click here for help

GtoPdb Ligand ID: 6435

Synonyms: GSK-2210875
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 96.76
Molecular weight 302.08
XLogP 1.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(OC(c1sc2n(c1C)ncn2)C)Nc1ccccc1
Isomeric SMILES O=C(O[C@@H](c1sc2n(c1C)ncn2)C)Nc1ccccc1
InChI InChI=1S/C14H14N4O2S/c1-9-12(21-13-15-8-16-18(9)13)10(2)20-14(19)17-11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,17,19)/t10-/m1/s1
InChI Key AOUUMBPBMVOBSP-SNVBAGLBSA-N
References
1. Pilla M, Andreoli M, Tessari M, Delle-Fratte S, Roth A, Butler S, Brown F, Shah P, Bettini E, Cavallini P et al.. (2010)
The identification of novel orally active mGluR5 antagonist GSK2210875.
Bioorg Med Chem Lett, 20 (24): 7521-4. [PMID:21051228]