GNF362   Click here for help

GtoPdb Ligand ID: 9548

Synonyms: example 71 [US20090306039]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: GNF362 is a non-selective inhibitor of all three IP3 kinases [1] and is one of the structures claimed in patent US20090306039 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 71.84
Molecular weight 426.18
XLogP 4.87
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1ccc(cc1)c1n[nH]cc1CN1CCN(C(C1)C)c1ccc(cn1)C(F)(F)F
Isomeric SMILES N#Cc1ccc(cc1)c1n[nH]cc1CN1CCN([C@@H](C1)C)c1ccc(cn1)C(F)(F)F
InChI InChI=1S/C22H21F3N6/c1-15-13-30(8-9-31(15)20-7-6-19(12-27-20)22(23,24)25)14-18-11-28-29-21(18)17-4-2-16(10-26)3-5-17/h2-7,11-12,15H,8-9,13-14H2,1H3,(H,28,29)/t15-/m1/s1
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
IP3 kinase B Hs Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 9x10-9 M) [1]
IP3 kinase C Hs Inhibitor Inhibition 7.7 pIC50 - 1
pIC50 7.7 (IC50 1.9x10-8 M) [1]
IP3 kinase A Hs Inhibitor Inhibition 7.7 pIC50 - 1
pIC50 7.7 (IC50 2x10-8 M) [1]