Details of the Drug

General Information of Drug (ID: DMHAE31)

Drug Name

2-(4-methoxy-benzyl)isoquinoline-1,3,4-trione

Synonyms

2-(4-methoxy-benzyl)isoquinoline-1,3,4-trione; CHEMBL205983; SCHEMBL13442854; Isoquinoline-1,3,4-trione 2e; CTK7A3832; BDBM10252; AKOS015966190; 2-(4-METHOXY-BENZYL)-ISOQUINOLINE-1,3,4-TRIONE

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)

295.29

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H13NO4
IUPAC Name: 2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione
Canonical SMILES: COC1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C(=O)C2=O
InChI: InChI=1S/C17H13NO4/c1-22-12-8-6-11(7-9-12)10-18-16(20)14-5-3-2-4-13(14)15(19)17(18)21/h2-9H,10H2,1H3
InChIKey: UJBONJNKVPTSPR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11522185
TTD ID: D09GKA

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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.