FR194921   Click here for help

GtoPdb Ligand ID: 387

Synonyms: FR 194921 | FR-194921
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 55.43
Molecular weight 385.19
XLogP 4.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCC(CC1)n1nc(ccc1=O)c1c(nn2c1cccc2)c1ccccc1
Isomeric SMILES CN1CCC(CC1)n1nc(ccc1=O)c1c(nn2c1cccc2)c1ccccc1
InChI InChI=1S/C23H23N5O/c1-26-15-12-18(13-16-26)28-21(29)11-10-19(24-28)22-20-9-5-6-14-27(20)25-23(22)17-7-3-2-4-8-17/h2-11,14,18H,12-13,15-16H2,1H3
InChI Key YHDRUTMZCJZJAL-UHFFFAOYSA-N
References
1. Maemoto T, Tada M, Mihara T, Ueyama N, Matsuoka H, Harada K, Yamaji T, Shirakawa K, Kuroda S, Akahane A et al.. (2004)
Pharmacological characterization of FR194921, a new potent, selective, and orally active antagonist for central adenosine A1 receptors.
J. Pharmacol. Sci., 96 (1): 42-52. [PMID:15351792]