IC-87114   Click here for help

GtoPdb Ligand ID: 9376

Synonyms: IC87114
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: IC-87114 is a selective inhibitor of PI3Kδ [1-2].
Given that PI3Kδ is preferentially expressed in cells of hemopoietic lineage and is involved in neutrophil chemotaxis we have tagged this ligand as having immunopharmacology relevance. Using this chemical tool in in vitro chemotaxis experiments reveals that PI3Kδ activity is required for the directional component of chemotaxis, but is not required for random movement [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 103.99
Molecular weight 397.17
XLogP 3.57
No. Lipinski's rules broken 0
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Canonical SMILES Nc1ncnc2c1ncn2Cc1nc2cccc(c2c(=O)n1c1ccccc1C)C
Isomeric SMILES Nc1ncnc2c1ncn2Cc1nc2cccc(c2c(=O)n1c1ccccc1C)C
InChI InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
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Molecular structure representations generated using Open Babel