compound rac-16 [PMID: 15603962]   Click here for help

GtoPdb Ligand ID: 2333

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 52.6
Molecular weight 386.05
XLogP 3.21
No. Lipinski's rules broken 0
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Canonical SMILES COC(=O)C1=C(C)CC2=C(C1c1ccc(c(c1)C(F)(F)F)Cl)C(=O)OC2
Isomeric SMILES COC(=O)C1=C(C)CC2=C(C1c1ccc(c(c1)C(F)(F)F)Cl)C(=O)OC2
InChI InChI=1S/C18H14ClF3O4/c1-8-5-10-7-26-17(24)15(10)14(13(8)16(23)25-2)9-3-4-12(19)11(6-9)18(20,21)22/h3-4,6,14H,5,7H2,1-2H3
1. Mauler F, Hinz V, Horváth E, Schuhmacher J, Hofmann HA, Wirtz S, Hahn MG, Urbahns K. (2004)
Selective intermediate-/small-conductance calcium-activated potassium channel (KCNN4) blockers are potent and effective therapeutics in experimental brain oedema and traumatic brain injury caused by acute subdural haematoma.
Eur J Neurosci, 20 (7): 1761-8. [PMID:15379997]
2. Urbahns K, Goldmann S, Krüger J, Horváth E, Schuhmacher J, Grosser R, Hinz V, Mauler F. (2005)
IKCa-channel blockers. Part 2: discovery of cyclohexadienes.
Bioorg Med Chem Lett, 15 (2): 401-4. [PMID:15603962]