Rec 15/2615   Click here for help

GtoPdb Ligand ID: 8459

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 112.27
Molecular weight 495.25
XLogP 3.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)COc1c(OC)cccc1C(C)C
Isomeric SMILES COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)COc1c(OC)cccc1C(C)C
InChI InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29)
InChI Key ZZMFJJDBKSYGRM-UHFFFAOYSA-N
References
1. Testa R, Guarneri L, Angelico P, Poggesi E, Taddei C, Sironi G, Colombo D, Sulpizio AC, Naselsky DP, Hieble JP et al.. (1997)
Pharmacological characterization of the uroselective alpha-1 antagonist Rec 15/2739 (SB 216469): role of the alpha-1L adrenoceptor in tissue selectivity, part II.
J. Pharmacol. Exp. Ther., 281 (3): 1284-93. [PMID:9190864]