Details of the Drug

General Information of Drug (ID: DMT4RI2)

Drug Name

Isoquinoline-1,3,4(2H)-trione

Synonyms

Phthalonimide; 1,3,4(2H)-Isoquinolinetrione; isoquinoline-1,3,4(2H)-trione; 521-73-3; isoquinoline-1,3,4-trione; 1,3,4-(2H)ISOQUINOLINETRIONE; UNII-BM68CV5X6Q; NSC 407248; BRN 0383773; BM68CV5X6Q; 1,2,3,4-tetrahydroisoquinoline-1,3,4-trione; isoquinoline-1,3,4-(2H)-trione; 3deh; NSC407248; AC1L1VMV; 5-21-11-00575 (Beilstein Handbook Reference); 1,4(2H)-Isoquinolinetrione; SCHEMBL1122624; Isoquinoline-1,3,4-trione 1; CHEMBL206435; CTK1H0848; BDBM10247; DTXSID40200103; ZINC1599708; FCH844329; ACM521733; AKOS006276226; NSC-407248

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

175.14

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H5NO3
IUPAC Name: isoquinoline-1,3,4-trione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=O)NC2=O
InChI: InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
InChIKey: YIOFGHHAURBGSJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10640
CAS Number: 521-73-3
TTD ID: D0V6DX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caspase (CASP)	TTZY5KP	NOUNIPROTAC	Inhibitor	[1]
Caspase 6 messenger RNA (CASP6 mRNA)	TTKW4ML	CASP6_HUMAN	Inhibitor	[1]
Caspase 8 messenger RNA (CASP8 mRNA)	TT6SZNG	CASP8_HUMAN	Inhibitor	[1]
Caspase-3 (CASP3)	TTPF2QI	CASP3_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Caspase 8 messenger RNA (CASP8 mRNA)	DTT	CASP8	8.78E-06	1.43	4.51

Molecular Expression Atlas (MEA)

MEA Detail

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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.