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
SMILES / InChI / InChIKey
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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)
InChI Key IQNLJJLZIVCGFI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(cyclopropylmethoxy)-3-methoxy-N-[2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
Synonyms Click here for help
compound 7d [PMID: 30608678]
Database Links Click here for help
GtoPdb PubChem SID 381118906
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