SAGE-718   Click here for help

GtoPdb Ligand ID: 12050

Synonyms: compound 5 [PMID: 35785990] [1] | SAGE718
Compound class: Synthetic organic
Comment: SAGE-718 is a positive allosteric modulator (PAM) of N-Methyl-D-aspartate (NMDA) receptors that was designed as a potential treatment for cognitive impairment [1]. Its pharmacokinetics support oral dosing.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 40.46
Molecular weight 456.32
XLogP 9.4
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@](C2)(C)O)CC[C@@](C(F)(F)F)(O)C
Isomeric SMILES C[C@H](CC[C@@](C)(C(F)(F)F)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@](C2)(C)O)C)C
InChI InChI=1S/C27H43F3O2/c1-17(10-13-26(5,32)27(28,29)30)20-8-9-21-19-7-6-18-16-23(2,31)14-15-24(18,3)22(19)11-12-25(20,21)4/h6,17,19-22,31-32H,7-16H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25-,26+/m1/s1
InChI Key BVBRUQYHUXKZMQ-JNVAYQLDSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GluN2B Hs Allosteric modulator Positive 7.1 pEC50 - 1
pEC50 7.1 (EC50 7.9x10-8 M) [1]
Description: Value obtained using automated patch clamp electrophysiology in HEK293 cells stably expressing recombinant human GluN1/GluN2B Rs
GluN2A Hs Allosteric modulator Positive 7.1 pEC50 - 1
pEC50 7.1 (EC50 8.6x10-8 M) [1]
Description: Value obtained using automated patch clamp electrophysiology in HEK293 cells stably expressing recombinant human GluN1/GluN2A Rs