MRS1191   Click here for help

GtoPdb Ligand ID: 470

Synonyms: MRS-1191
Compound class: Synthetic organic
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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 8
Topological polar surface area 64.63
Molecular weight 477.19
XLogP 7.92
No. Lipinski's rules broken 1
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Canonical SMILES CCOC(=O)C1=C(C)NC(=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
Isomeric SMILES CCOC(=O)C1=C(C)NC(=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26,32H,3,21H2,1-2H3
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Pharmacological characterization of novel A3 adenosine receptor-selective antagonists.
Neuropharmacology, 36 (9): 1157-65. [PMID:9364471]
2. Jiang JL, van Rhee AM, Melman N, Ji XD, Jacobson KA. (1996)
6-phenyl-1,4-dihydropyridine derivatives as potent and selective A3 adenosine receptor antagonists.
J Med Chem, 39 (23): 4667-75. [PMID:8917655]
3. 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]
4. 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]