MS48107   Click here for help

GtoPdb Ligand ID: 10440

Synonyms: GPR68 α-PAM 71 | compound 71 [PMID: 31298539]
Compound class: Synthetic organic
Comment: MS48107 is a potent and selective positive allosteric modulator (PAM) of the proton-sensing orphan GPCR, GPR68 [1]. It was discovered via a SAR study based on the scaffold of the first reported GPR68 PAM, ogerin. MS48107 allosterically increases proton affinity (α-cooperativity) for GPR68. The compound is bioavailable and brain-penetrant in mice, and these attributes in conjunction with its selectivity presents a novel in vitro and in vivo tool that is suitable for investigating the physiological and pathophysiological roles of GPR68.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 106.18
Molecular weight 417.16
XLogP 3.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCc1cccc(c1c1nc(NCc2ccc(cc2)Oc2ccccc2)nc(n1)N)F
Isomeric SMILES OCc1cccc(c1c1nc(NCc2ccc(cc2)Oc2ccccc2)nc(n1)N)F
InChI InChI=1S/C23H20FN5O2/c24-19-8-4-5-16(14-30)20(19)21-27-22(25)29-23(28-21)26-13-15-9-11-18(12-10-15)31-17-6-2-1-3-7-17/h1-12,30H,13-14H2,(H3,25,26,27,28,29)
InChI Key KKHDNAZPEMYUNO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2-(4-Amino-6-((4-phenoxybenzyl)amino)-1,3,5-triazin-2-yl)-3-fluorophenyl)methanol
Synonyms Click here for help
GPR68 α-PAM 71 | compound 71 [PMID: 31298539]
Database Links Click here for help
GtoPdb PubChem SID 385612200
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