Rec 15/3079   

GtoPdb Ligand ID: 74

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 79.16
Molecular weight 466.26
XLogP 4.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccccc1N1CCN(CC1)CCN(c1ccccc1[N+](=O)[O-])C(=O)C1CCCCC1
Isomeric SMILES COc1ccccc1N1CCN(CC1)CCN(c1ccccc1[N+](=O)[O-])C(=O)C1CCCCC1
InChI InChI=1S/C26H34N4O4/c1-34-25-14-8-7-13-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-9-3-2-4-10-21)22-11-5-6-12-23(22)30(32)33/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
InChI Key HVMKWKIPLGPYAR-UHFFFAOYSA-N
References
1. Leonardi A, Guarneri L, Poggesi E, Angelico P, Velasco C, Cilia A, Testa R. (2001)
N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-(2-nitrophenyl) cyclohexanecarboxamide: a novel pre- and postsynaptic 5-hydroxytryptamine(1A) receptor antagonist active on the lower urinary tract.
J. Pharmacol. Exp. Ther., 299 (3): 1027-37. [PMID:11714892]