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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10451 dezapelisib
Synonyms Click here for help
compound 67 [PMID: 22924688] | example 15 [WO2011008487] [2] | INCB 40093 | INCB40093
Database Links Click here for help
CAS Registry No. 1262440-25-4 (source: WHO INN record)
ChEMBL Ligand CHEMBL2216863
GtoPdb PubChem SID 354702204
PubChem CID 58111426
Search Google for chemical match using the InChIKey RSIWALKZYXPAGW-NSHDSACASA-N
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UniChem Compound Search for chemical match using the InChIKey RSIWALKZYXPAGW-NSHDSACASA-N
UniChem Connectivity Search for chemical match using the InChIKey RSIWALKZYXPAGW-NSHDSACASA-N