dezapelisib   Click here for help

GtoPdb Ligand ID: 9728

Synonyms: compound 67 [PMID: 22924688] | example 15 [WO2011008487] [2] | INCB 40093 | INCB40093
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Dezapelisib (INCB 40093) is a potent and selective PIK3δ inhibitor that was being developed as a potential therapy for B cell malignancies [1]. Claimed as example 15 in patent WO2011008487, although only binned IC50 values are contained in this patent document [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 2
Rotatable bonds 4
Topological polar surface area 129.1
Molecular weight 421.11
XLogP 3.56
No. Lipinski's rules broken 0
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Canonical SMILES Fc1cccc(c1)c1c(nc2n(c1=O)c(C)cs2)C(Nc1ncnc2c1nc[nH]2)C
Isomeric SMILES Fc1cccc(c1)c1c(nc2n(c1=O)c(C)cs2)[C@@H](Nc1ncnc2c1nc[nH]2)C
InChI InChI=1S/C20H16FN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1
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Molecular structure representations generated using Open Babel