compound (S)-29 [PMID: 37606563]   Click here for help

GtoPdb Ligand ID: 12904

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound (S)-29 was disclosed as a selective PI3Kδ inhibitor [1]. It is proposed as a potential clinical candidate for the treatment of acute lung injury (ALI).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 103.53
Molecular weight 514.94
XLogP 1.43
No. Lipinski's rules broken 1
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Canonical SMILES C[C@@H](C1=NN(C2=CC=CN=C2)C3=C1C=CC(=C3)Cl)N4C5=C(C(=N4)C6=CC(=C(C=C6)OC)F)C(=NC=N5)N
Isomeric SMILES ClC1=CC=C2C(N(C3=CC=CN=C3)N=C2[C@H](C)N4C=5N=CN=C(N)C5C(C6=CC(F)=C(OC)C=C6)=N4)=C1
InChI InChI=1S/C26H20ClFN8O/c1-14(23-18-7-6-16(27)11-20(18)36(33-23)17-4-3-9-30-12-17)35-26-22(25(29)31-13-32-26)24(34-35)15-5-8-21(37-2)19(28)10-15/h3-14H,1-2H3,(H2,29,31,32)/t14-/m0/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta Hs Inhibitor Inhibition 9.1 pIC50 - 1
pIC50 9.1 (IC50 8x10-10 M) [1]