MRS1505   Click here for help

GtoPdb Ligand ID: 473

Synonyms: MRS-1505
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 81.56
Molecular weight 433.15
XLogP 6.72
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCOC(=O)c1c(nc(c(c1CC)C(=O)SCCC)CC)c1cccc(c1)Cl
Isomeric SMILES CCCOC(=O)c1c(nc(c(c1CC)C(=O)SCCC)CC)c1cccc(c1)Cl
InChI InChI=1S/C23H28ClNO3S/c1-5-12-28-22(26)20-17(7-3)19(23(27)29-13-6-2)18(8-4)25-21(20)15-10-9-11-16(24)14-15/h9-11,14H,5-8,12-13H2,1-4H3
InChI Key RPTCJTNYKDJGHU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
propyl 2-(3-chlorophenyl)-4,6-diethyl-5-propylsulfanylcarbonylpyridine-3-carboxylate
Synonyms Click here for help
MRS-1505
Database Links Click here for help
CAS Registry No. 212329-38-9 (source: Scifinder)
ChEMBL Ligand CHEMBL108705
GtoPdb PubChem SID 135650651
PubChem CID 9802941
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