Details of the Drug

General Information of Drug (ID: DMZSHDR)

Drug Name
2-(4-fluoro-benzyl)isoquinoline-1,3,4-trione
Synonyms 2-(4-fluoro-benzyl)isoquinoline-1,3,4-trione; CHEMBL203552; SCHEMBL13442861; Isoquinoline-1,3,4-trione 2f; CTK7C0409; BDBM10253; AKOS015966191; 2-(4-FLUORO-BENZYL)-ISOQUINOLINE-1,3,4-TRIONE
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 283.25
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H10FNO3
IUPAC Name
2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C(=O)N(C2=O)CC3=CC=C(C=C3)F
InChI
InChI=1S/C16H10FNO3/c17-11-7-5-10(6-8-11)9-18-15(20)13-4-2-1-3-12(13)14(19)16(18)21/h1-8H,9H2
InChIKey
XFTAXSAPJPVWNZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11680763
ChEBI ID
CHEMBL203552
TTD ID
D0L3PO
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase-3 (CASP3) TTPF2QI CASP3_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Caspase-3 (CASP3) DTT CASP3 3.36E-01 0.03 0.05
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, and biological evaluation of isoquinoline-1,3,4-trione derivatives as potent caspase-3 inhibitors. J Med Chem. 2006 Mar 9;49(5):1613-23.