ML337   Click here for help

GtoPdb Ligand ID: 8765

Synonyms: ML 337 | ML-337
Compound class: Synthetic organic
Comment: ML337 is reported as a selective, brain penetrant, negative allosteric modulator of the metabotropic glutamate receptor mGlu3 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 49.77
Molecular weight 353.14
XLogP 4.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C#Cc1ccc(c(c1)F)C(=O)N1CCCC(C1)O
Isomeric SMILES COc1ccc(cc1)C#Cc1ccc(c(c1)F)C(=O)N1CCC[C@H](C1)O
InChI InChI=1S/C21H20FNO3/c1-26-18-9-6-15(7-10-18)4-5-16-8-11-19(20(22)13-16)21(25)23-12-2-3-17(24)14-23/h6-11,13,17,24H,2-3,12,14H2,1H3/t17-/m1/s1
InChI Key QBCRLDPMQHPGIM-QGZVFWFLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
Synonyms Click here for help
ML 337 | ML-337
Database Links Click here for help
CAS Registry No. 1443118-44-2 (source: PubChem)
ChEMBL Ligand CHEMBL2385886
GtoPdb PubChem SID 252827423
PubChem CID 60204017
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Tocris
ML 337
Cat. No. 4982