VU6012962   Click here for help

GtoPdb Ligand ID: 10196

Synonyms: compound 7d [PMID: 30608678]
Compound class: Synthetic organic
Comment: VU6012962 is an orally bioavailable, CNS-penetrant negative allosteric modulator of glutamate metabotropic receptor 7 (mGlu7) that is suitable as a research probe [1].
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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 10
Topological polar surface area 86.98
Molecular weight 448.14
XLogP 3.74
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(ccc1OCC1CC1)C(=O)Nc1cc(ccc1n1cncn1)OC(F)(F)F
Isomeric SMILES COc1cc(ccc1OCC1CC1)C(=O)Nc1cc(ccc1n1cncn1)OC(F)(F)F
InChI InChI=1S/C21H19F3N4O4/c1-30-19-8-14(4-7-18(19)31-10-13-2-3-13)20(29)27-16-9-15(32-21(22,23)24)5-6-17(16)28-12-25-11-26-28/h4-9,11-13H,2-3,10H2,1H3,(H,27,29)
1. Reed CW, Yohn SE, Washecheck JP, Roenfanz HF, Quitalig MC, Luscombe VB, Jenkins MT, Rodriguez AL, Engers DW, Blobaum AL et al.. (2019)
Discovery of an Orally Bioavailable and Central Nervous System (CNS) Penetrant mGlu7 Negative Allosteric Modulator (NAM) in Vivo Tool Compound: N-(2-(1 H-1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl)-4-(cyclopropylmethoxy)-3-methoxybenzamide (VU6012962).
J Med Chem, 62 (3): 1690-1695. [PMID:30608678]