tripitramine   Click here for help

GtoPdb Ligand ID: 361

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 4
Rotatable bonds 32
Topological polar surface area 225
Molecular weight 1123.61
XLogP 9.65
No. Lipinski's rules broken 3
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Canonical SMILES CN(CCCCCCNCC(=O)n1c2ncccc2[nH]c(=O)c2c1cccc2)CCCCCCCCN(CCCCCCN(CC(=O)n1c2ncccc2[nH]c(=O)c2c1cccc2)CC(=O)n1c2ncccc2[nH]c(=O)c2c1cccc2)C
Isomeric SMILES CN(CCCCCCNCC(=O)n1c2ncccc2[nH]c(=O)c2c1cccc2)CCCCCCCCN(CCCCCCN(CC(=O)n1c2ncccc2[nH]c(=O)c2c1cccc2)CC(=O)n1c2ncccc2[nH]c(=O)c2c1cccc2)C
InChI InChI=1S/C64H77N13O6/c1-72(41-20-8-5-17-35-65-44-56(78)75-53-32-14-11-26-47(53)62(81)69-50-29-23-36-66-59(50)75)39-18-6-3-4-7-19-40-73(2)42-21-9-10-22-43-74(45-57(79)76-54-33-15-12-27-48(54)63(82)70-51-30-24-37-67-60(51)76)46-58(80)77-55-34-16-13-28-49(55)64(83)71-52-31-25-38-68-61(52)77/h11-16,23-34,36-38,65H,3-10,17-22,35,39-46H2,1-2H3,(H,69,81)(H,70,82)(H,71,83)
1. Maggio R, Barbier P, Bolognesi ML, Minarini A, Tedeschi D, Melchiorre C. (1994)
Binding profile of the selective muscarinic receptor antagonist tripitramine.
Eur J Pharmacol, 268: 459-462. [PMID:7805774]
2. Minarini A, Marucci G, Bellucci C, Giorgi G, Tumiatti V, Bolognesi ML, Matera R, Rosini M, Melchiorre C. (2008)
Design, synthesis, and biological evaluation of pirenzepine analogs bearing a 1,2-cyclohexanediamine and perhydroquinoxaline units in exchange for the piperazine ring as antimuscarinics.
Bioorg Med Chem, 16 (15): 7311-20. [PMID:18595721]