MRS1523   Click here for help

GtoPdb Ligand ID: 474

Synonyms: MRS 1523  | MRS-1523
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 399.19
XLogP 6.3
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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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
References
1. Li AH, Moro S, Melman N, Ji XD, Jacobson KA. (1998)
Structure-activity relationships and molecular modeling of 3, 5-diacyl-2,4-dialkylpyridine derivatives as selective A3 adenosine receptor antagonists.
J Med Chem, 41 (17): 3186-201. [PMID:9703464]
2. Liang BT, Urso R, Sambraski E, Jacobson KA. (2010)
.  In  A3 Adenosine Receptors from Cell Biology to Pharmacology and Therapeutics
Edited by Borea PA (Springer) . [ISBN:9789048131440]