MRS1523   

GtoPdb Ligand ID: 474

Synonyms: MRS 1523  | MRS-1523
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 81.56
Molecular weight 399.19
XLogP 6.3
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(nc1c1ccccc1)CC
Isomeric SMILES CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(nc1c1ccccc1)CC
InChI InChI=1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3
InChI Key UUSHFEVEROROSP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
Synonyms
MRS 1523  | MRS-1523
Database Links
BindingDB Ligand 50074225
CAS Registry No. 212329-37-8 (source: Scifinder)
ChEMBL Ligand CHEMBL111545
GtoPdb PubChem SID 135650652
PubChem CID 3661570
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