duvelisib   Click here for help

GtoPdb Ligand ID: 7795

Synonyms: compound 4904 [Patent US8193182] [10] | Copiktra® | INK-1197 | IPI-145
Approved drug Immunopharmacology Ligand
duvelisib is an approved drug (FDA (2018))
Compound class: Synthetic organic
Comment: Duvelisib is an orally active, dual inhibitor of phosphoinositide-3 kinase (PI3K)-δ and PI3K-γ [14]. It was developed for the treatment of advanced hematolgical malignancies including CLL, SLL and FL [8,11-12].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 87.97
Molecular weight 416.12
XLogP 5.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cccc2c1c(=O)n(c(c2)C(Nc1ncnc2c1[nH]cn2)C)c1ccccc1
Isomeric SMILES Clc1cccc2c1c(=O)n(c(c2)[C@@H](Nc1ncnc2c1[nH]cn2)C)c1ccccc1
InChI InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChI Key SJVQHLPISAIATJ-ZDUSSCGKSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2018))
IUPAC Name Click here for help
(S)-3-(1-((9H-purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one
International Nonproprietary Names Click here for help
INN number INN
9856 duvelisib
Synonyms Click here for help
compound 4904 [Patent US8193182] [10] | Copiktra® | INK-1197 | IPI-145
Database Links Click here for help
CAS Registry No. 1201438-56-3
ChEMBL Ligand CHEMBL3039502
DrugCentral Ligand 5296
GtoPdb PubChem SID 223366126
PubChem CID 50905713
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