cilostamide   Click here for help

GtoPdb Ligand ID: 5167

Synonyms: OPC 3689
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 62.4
Molecular weight 342.19
XLogP 3.74
No. Lipinski's rules broken 0
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Canonical SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)ccc(=O)[nH]2
Isomeric SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)ccc(=O)[nH]2
InChI InChI=1S/C20H26N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-17-10-11-18-15(14-17)9-12-19(23)21-18/h9-12,14,16H,2-8,13H2,1H3,(H,21,23)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
phosphodiesterase 3A Hs Inhibitor Inhibition 7.5 pIC50 - 1
pIC50 7.5 (IC50 3.16x10-8 M) [1]
phosphodiesterase 3B Hs Inhibitor Inhibition 7.3 pIC50 - 1
pIC50 7.3 (IC50 5.01x10-8 M) [1]