HEMADO   Click here for help

GtoPdb Ligand ID: 5599

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 125.55
Molecular weight 361.18
XLogP 1.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC#Cc1nc(NC)c2c(n1)n(cn2)C1OC(C(C1O)O)CO
Isomeric SMILES CCCCC#Cc1nc(NC)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI InChI=1S/C17H23N5O4/c1-3-4-5-6-7-11-20-15(18-2)12-16(21-11)22(9-19-12)17-14(25)13(24)10(8-23)26-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,18,20,21)/t10-,13-,14-,17-/m1/s1
InChI Key KOCIMZNSNPOGOP-IWCJZZDYSA-N
References
1. Klotz KN, Falgner N, Kachler S, Lambertucci C, Vittori S, Volpini R, Cristalli G. (2007)
[3H]HEMADO--a novel tritiated agonist selective for the human adenosine A3 receptor.
Eur. J. Pharmacol., 556 (1-3): 14-8. [PMID:17126322]
2. Volpini R, Costanzi S, Lambertucci C, Taffi S, Vittori S, Klotz KN, Cristalli G. (2002)
N(6)-alkyl-2-alkynyl derivatives of adenosine as potent and selective agonists at the human adenosine A(3) receptor and a starting point for searching A(2B) ligands.
J. Med. Chem., 45 (15): 3271-9. [PMID:12109910]