SCH51866   Click here for help

GtoPdb Ligand ID: 5270

Synonyms: SCH 51866 | SCH-51866
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 3
Topological polar surface area 67.97
Molecular weight 389.15
XLogP 5.94
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cn1c(=O)c2[nH]c(nc2n2c1=NC1C2CCC1)Cc1ccc(cc1)C(F)(F)F
Isomeric SMILES Cn1c(=O)c2[nH]c(nc2n2c1=N[C@H]1[C@@H]2CCC1)Cc1ccc(cc1)C(F)(F)F
InChI InChI=1S/C19H18F3N5O/c1-26-17(28)15-16(27-13-4-2-3-12(13)23-18(26)27)25-14(24-15)9-10-5-7-11(8-6-10)19(20,21)22/h5-8,12-13H,2-4,9H2,1H3,(H,24,25)/t12-,13+/m1/s1
InChI Key JOSMPBVYYKRYLG-OLZOCXBDSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
phosphodiesterase 1A Hs Inhibitor Inhibition 7.2 pIC50 - 3
pIC50 7.2 (IC50 6.31x10-8 M) [3]
phosphodiesterase 1B Hs Inhibitor Inhibition 7.2 pIC50 - 3
pIC50 7.2 (IC50 6.31x10-8 M) [3]
phosphodiesterase 1C Hs Inhibitor Inhibition 7.2 pIC50 - 3
pIC50 7.2 (IC50 6.31x10-8 M) [3]
phosphodiesterase 5A Hs Inhibitor Inhibition 7.2 pIC50 - 3
pIC50 7.2 (IC50 6.31x10-8 M) [3]
phosphodiesterase 7B Hs Inhibitor Inhibition 5.8 pIC50 - 2
pIC50 5.8 (IC50 1.58x10-6 M) [2]
phosphodiesterase 9A Hs Inhibitor Inhibition 5.8 pIC50 - 1
pIC50 5.8 (IC50 1.58x10-6 M) [1]