MRS1042   Click here for help

GtoPdb Ligand ID: 393

Synonyms: MRS-1042
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 57.9
Molecular weight 396.19
XLogP 6.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCOc1cc(OCCC)c2c(c1)oc(c(c2=O)OCCC)c1ccccc1
Isomeric SMILES CCCOc1cc(OCCC)c2c(c1)oc(c(c2=O)OCCC)c1ccccc1
InChI InChI=1S/C24H28O5/c1-4-12-26-18-15-19(27-13-5-2)21-20(16-18)29-23(17-10-8-7-9-11-17)24(22(21)25)28-14-6-3/h7-11,15-16H,4-6,12-14H2,1-3H3
InChI Key ABZJCSJCNNCZRY-UHFFFAOYSA-N
References
1. 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]