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
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
CHEBI:131169
CAS Number
1201438-56-3
DrugBank ID
DB11952
TTD ID
D06ZVZ
ACDINA ID
D01025
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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]
Apoptosis regulator Bcl-2 (BCL2) OT9DVHC0 BCL2_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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.