ML380   Click here for help

GtoPdb Ligand ID: 8687

Synonyms: VU0481443-3
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 94.75
Molecular weight 494.16
XLogP 4.14
No. Lipinski's rules broken 0
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Canonical SMILES CCN(C(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cn[nH]2)Cc1ccccc1C(F)(F)F
Isomeric SMILES CCN(C(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cn[nH]2)Cc1ccccc1C(F)(F)F
InChI InChI=1S/C23H25F3N4O3S/c1-2-29(15-17-5-3-4-6-20(17)23(24,25)26)22(31)16-9-11-30(12-10-16)34(32,33)19-7-8-21-18(13-19)14-27-28-21/h3-8,13-14,16H,2,9-12,15H2,1H3,(H,27,28)
1. Berizzi AE, Gentry PR, Rueda P, Den Hoedt S, Sexton PM, Langmead CJ, Christopoulos A. (2016)
Molecular Mechanisms of Action of M5 Muscarinic Acetylcholine Receptor Allosteric Modulators.
Mol Pharmacol, 90 (4): 427-36. [PMID:27461343]
2. Gentry PR, Kokubo M, Bridges TM, Noetzel MJ, Cho HP, Lamsal A, Smith E, Chase P, Hodder PS, Niswender CM et al.. (2014)
Development of a highly potent, novel M5 positive allosteric modulator (PAM) demonstrating CNS exposure: 1-((1H-indazol-5-yl)sulfoneyl)-N-ethyl-N-(2-(trifluoromethyl)benzyl)piperidine-4-carboxamide (ML380).
J Med Chem, 57 (18): 7804-10. [PMID:25147929]