VU0155094   Click here for help

GtoPdb Ligand ID: 10238

Synonyms: ML 397 | ML-397 | ML397 | VU 0155094 | VU-0155094
Compound class: Synthetic organic
Comment: VU0155094 is a potent, selective pan-Group III mGlu positive allosteric modulator.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 102.18
Molecular weight 436.15
XLogP 4.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)c1ccc(cc1)n1c(C)cc(c1C)C(=O)CSc1ccc(cc1)NC(=O)C
Isomeric SMILES COC(=O)c1ccc(cc1)n1c(C)cc(c1C)C(=O)CSc1ccc(cc1)NC(=O)C
InChI InChI=1S/C24H24N2O4S/c1-15-13-22(16(2)26(15)20-9-5-18(6-10-20)24(29)30-4)23(28)14-31-21-11-7-19(8-12-21)25-17(3)27/h5-13H,14H2,1-4H3,(H,25,27)
InChI Key BCNKQXDDMIBITO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
Synonyms Click here for help
ML 397 | ML-397 | ML397 | VU 0155094 | VU-0155094
Database Links Click here for help
CAS Registry No. 731006-86-3
GtoPdb PubChem SID 381744920
PubChem CID 4043841
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