MRS-1477   Click here for help

GtoPdb Ligand ID: 12545

Synonyms: MRS 1477 | MRS1477
Compound class: Synthetic organic
Comment: MRS-1477 is a positive allosteric modulator of the nociceptive TRPV1 cation channel [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 89.93
Molecular weight 389.51
XLogP 4.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC1C(=C(C)NC(=C1C(=O)OCC)C2=CC=CC=C2)C(=O)SCCOC
Isomeric SMILES CCC1C(=C(NC(=C1C(=O)OCC)C2=CC=CC=C2)C)C(=O)SCCOC
InChI InChI=1S/C21H27NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11,16,22H,5-6,12-13H2,1-4H3
InChI Key DMVMFYWYJCPZGS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 4-ethyl-5-(2-methoxyethylsulfanylcarbonyl)-6-methyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
Synonyms Click here for help
MRS 1477 | MRS1477
Database Links Click here for help
CAS Registry No. 212200-21-0 (source: PubChem)
ChEMBL Ligand CHEMBL511631
GtoPdb PubChem SID 479821335
PubChem CID 9843337
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