compound 52 [PMID: 28541707]   Click here for help

GtoPdb Ligand ID: 10001

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 52 is reported as a potent and selective PI3Kδ inhibitor [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 120.62
Molecular weight 471.16
XLogP 2.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc(cc1N1CCN(C(C1=O)(C)C)C(=O)C)c1cc(c2n1ncnc2N)C(F)(F)F
Isomeric SMILES N#Cc1ccc(cc1N1CCN(C(C1=O)(C)C)C(=O)C)c1cc(c2n1ncnc2N)C(F)(F)F
InChI InChI=1S/C22H20F3N7O2/c1-12(33)31-7-6-30(20(34)21(31,2)3)16-8-13(4-5-14(16)10-26)17-9-15(22(23,24)25)18-19(27)28-11-29-32(17)18/h4-5,8-9,11H,6-7H2,1-3H3,(H2,27,28,29)
InChI Key ZDXIDBRGTYDHBQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 374883888
PubChem CID 132220479
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