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
1. Miller AT, Dahlberg C, Sandberg ML, Wen BG, Beisner DR, Hoerter JA, Parker A, Schmedt C, Stinson M, Avis J et al.. (2015)
Inhibition of the Inositol Kinase Itpkb Augments Calcium Signaling in Lymphocytes and Reveals a Novel Strategy to Treat Autoimmune Disease.
PLoS ONE, 10 (6): e0131071. [PMID:26121493]
2. Pan S, Liu Y, Xie YF, Cheng D, Wan Y, Han D, Yang Y, Gao W, Jiang J, Bursulaya B et al.. (2009)
Compounds and compositions as itpkb inhibitors.
Patent number: US20090306039. Assignee: Pan S, Liu Y, Xie YF, Cheng D, Wan Y, Han D, Yang Y, Gao W, Jiang J, Bursulaya B et al.. Priority date: 21/07/2006. Publication date: 10/12/2009.