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
SMILES / InChI / InChIKey
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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)
InChI Key GNWHRHGTIBRNSM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
Synonyms Click here for help
IC87114
Database Links Click here for help
BindingDB Ligand 50323726
CAS Registry No. 371242-69-2 (source: PubChem)
ChEMBL Ligand CHEMBL1213082
GtoPdb PubChem SID 328083478
PubChem CID 9908783
RCSB PDB Ligand IC8
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