gisadenafil   Click here for help

GtoPdb Ligand ID: 6558

Synonyms: UK 369003 | UK-369003
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 143.92
Molecular weight 519.23
XLogP 2.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCCn1nc2c(c1CC)[nH]c(nc2=O)c1cc(cnc1OCC)S(=O)(=O)N1CCN(CC1)CC
Isomeric SMILES COCCn1nc2c(c1CC)[nH]c(nc2=O)c1cc(cnc1OCC)S(=O)(=O)N1CCN(CC1)CC
InChI InChI=1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31)
InChI Key YPFZMBHKIVDSNR-UHFFFAOYSA-N
References
1. Rawson DJ, Ballard S, Barber C, Barker L, Beaumont K, Bunnage M, Cole S, Corless M, Denton S, Ellis D et al.. (2012)
The discovery of UK-369003, a novel PDE5 inhibitor with the potential for oral bioavailability and dose-proportional pharmacokinetics.
Bioorg Med Chem, 20 (1): 498-509. [PMID:22100260]