ATL802   Click here for help

GtoPdb Ligand ID: 5616

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 118.77
Molecular weight 513.17
XLogP 5.01
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)C1CC1)c1ccc(nc1)N(C(=O)c1ccc(nc1)C(F)(F)F)C
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)C1CC1)c1ccc(nc1)N(C(=O)c1ccc(nc1)C(F)(F)F)C
InChI InChI=1S/C24H22F3N7O3/c1-3-10-33-20-18(22(36)34(23(33)37)15-6-7-15)30-19(31-20)13-5-9-17(29-11-13)32(2)21(35)14-4-8-16(28-12-14)24(25,26)27/h4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,30,31)
InChI Key IKIXRBGOWUFFBN-UHFFFAOYSA-N
References
1. Kim YC, Ji X, Melman N, Linden J, Jacobson KA. (2000)
Anilide derivatives of an 8-phenylxanthine carboxylic congener are highly potent and selective antagonists at human A(2B) adenosine receptors.
J. Med. Chem., 43 (6): 1165-72. [PMID:10737749]