LUF5981   Click here for help

GtoPdb Ligand ID: 5607

Synonyms: LUF 5981 | LUF-5981
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 41.57
Molecular weight 353.19
XLogP 6.91
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C1CCC(CC1)c1nc2c([nH]1)nc(cc2c1ccccc1)c1ccccc1
Isomeric SMILES C1CCC(CC1)c1nc2c([nH]1)nc(cc2c1ccccc1)c1ccccc1
InChI InChI=1S/C24H23N3/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)25-24-22(20)26-23(27-24)19-14-8-3-9-15-19/h1-2,4-7,10-13,16,19H,3,8-9,14-15H2,(H,25,26,27)
InChI Key DXBBMCIVYYJMJC-UHFFFAOYSA-N
References
1. Chang LC, von Frijtag Drabbe Künzel JK, Mulder-Krieger T, Westerhout J, Spangenberg T, Brussee J, Ijzerman AP. (2007)
2,6,8-trisubstituted 1-deazapurines as adenosine receptor antagonists.
J. Med. Chem., 50 (4): 828-34. [PMID:17300165]
2. Kase H, Aoyama S, Ichimura M, Ikeda K, Ishii A, Kanda T, Koga K, Koike N, Kurokawa M, Kuwana Y et al.. (2003)
Progress in pursuit of therapeutic A2A antagonists: the adenosine A2A receptor selective antagonist KW6002: research and development toward a novel nondopaminergic therapy for Parkinson's disease.
Neurology, 61 (11 Suppl 6): S97-100. [PMID:14663020]