MRS1067   

GtoPdb Ligand ID: 466

Synonyms: MRS-1067
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 39.44
Molecular weight 362.05
XLogP 7.37
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(Oc1cc(C)ccc1c1oc2ccc(cc2c(=O)c1Cl)Cl)C
Isomeric SMILES CC(Oc1cc(C)ccc1c1oc2ccc(cc2c(=O)c1Cl)Cl)C
InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
InChI Key PWGZOUCWGRTPSM-UHFFFAOYSA-N
References
1. Jacobson KA, Park KS, Jiang JL, Kim YC, Olah ME, Stiles GL, Ji XD. (1997)
Pharmacological characterization of novel A3 adenosine receptor-selective antagonists.
Neuropharmacology, 36 (9): 1157-65. [PMID:9364471]
2. Karton Y, Jiang JL, Ji XD, Melman N, Olah ME, Stiles GL, Jacobson KA. (1996)
Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists.
J. Med. Chem., 39 (12): 2293-301. [PMID:8691424]