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].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
SMILES / InChI / InChIKey
Click here for help
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
InChI Key RSIWALKZYXPAGW-NSHDSACASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-(3-fluorophenyl)-3-methyl-7-[(1S)-1-(7H-purin-6-ylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
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
Search Google for chemicals with the same backbone RSIWALKZYXPAGW
Search PubMed clinical trials dezapelisib
Search PubMed titles dezapelisib
Search PubMed titles/abstracts dezapelisib
Search UniChem for chemical match using the InChIKey RSIWALKZYXPAGW-NSHDSACASA-N
Search UniChem for chemicals with the same backbone RSIWALKZYXPAGW