Details of the Drug

General Information of Drug (ID: DM7USVA)

Drug Name
Duvelisib
Synonyms
Duvelisib; 1201438-56-3; IPI-145; INK-1197; UNII-610V23S0JI; IPI 145; 610V23S0JI; INK-1147; Copiktra; IPI-145 (INK1197); Duvelisib [USAN:INN]; IPI145; INK1197; Copiktra (TN); AK145604; Duvelisib (IPI-145, INK1197); Duvel; Duvelisib
Indication
Disease Entry ICD 11 Status REF
Follicular lymphoma 2A80 Approved [1]
Coronavirus Disease 2019 (COVID-19) 1D6Y Phase 2 [2]
Therapeutic Class
Antiviral Agents
Affected Organisms
Humans and other mammals
ATC Code
L01EM04: Duvelisib
L01EM: Phosphatidylinositol-3-kinase (Pi3K) inhibitors
L01E: PROTEIN KINASE INHIBITORS
L01: ANTINEOPLASTIC AGENTS
L: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 416.9
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H17ClN6O
IUPAC Name
8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
Canonical SMILES
C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
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
InChIKey
SJVQHLPISAIATJ-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
50905713
ChEBI ID
CHEMBL3039502
CAS Number
1201438-56-3
UNII
610V23S0JI
DrugBank ID
DB11952
TTD ID
D06ZVZ
ACDINA ID
D01025
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
HUMAN PI3-kinase delta (PIK3CD) TTK5FVJ PK3CD_HUMAN Inhibitor [2]
HUMAN PI3-kinase gamma (PIK3CG) TTHXGLJ PK3CG_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Activator of apoptosis harakiri (HRK) OTR4GWJ0 HRK_HUMAN Gene/Protein Processing [3]
Bcl-2-binding component 3, isoforms 3/4 (BBC3) OTUAXDAY BBC3B_HUMAN Gene/Protein Processing [3]
Bcl-2-interacting killer (BIK) OTTH1T3D BIK_HUMAN Gene/Protein Processing [3]
Bcl-2-like protein 11 (BCL2L11) OTNQQWFJ B2L11_HUMAN Gene/Protein Processing [3]
Bcl-2-like protein 13 (BCL2L13) OT2VRFTM B2L13_HUMAN Gene/Protein Processing [3]
Bcl2-associated agonist of cell death (BAD) OT63ERYM BAD_HUMAN Gene/Protein Processing [3]
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References

1 FDA Approved Drug Products from FDA Official Website. 2019. Application Number: (NDA) 211155
2 ClinicalTrials.gov (NCT04372602) Duvelisib to Combat COVID-19. U.S. National Institutes of Health.
3 Duvelisib treatment is associated with altered expression of apoptotic regulators that helps in sensitization of chronic lymphocytic leukemia cells to venetoclax (ABT-199). Leukemia. 2017 Sep;31(9):1872-1881. doi: 10.1038/leu.2016.382. Epub 2016 Dec 26.