Details of the Drug

General Information of Drug (ID: DM30M9H)

Drug Name

1-(3-Methoxy-benzyl)-5-methyl-1H-indole-2,3-dione

Synonyms

CHEMBL324722; 1-(3-Methoxy-benzyl)-5-methyl-1H-indole-2,3-dione; BDBM50133632; AKOS000245789; VU0238422-1; 1-(3-methoxybenzyl)-5-methylindoline-2,3-dione; 1-(3-methoxybenzyl)-5-methyl-1h-indole-2,3-dione

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)

281.3

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H15NO3
IUPAC Name: 1-[(3-methoxyphenyl)methyl]-5-methylindole-2,3-dione
Canonical SMILES: CC1=CC2=C(C=C1)N(C(=O)C2=O)CC3=CC(=CC=C3)OC
InChI: InChI=1S/C17H15NO3/c1-11-6-7-15-14(8-11)16(19)17(20)18(15)10-12-4-3-5-13(9-12)21-2/h3-9H,10H2,1-2H3
InChIKey: ZSPZSZMUOMBLFZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25798544
TTD ID: D01BQI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Trypanosoma Cruzipain (Trypano CYSP)	TTEAID7	CYSP_TRYCR	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and evaluation of isatins and thiosemicarbazone derivatives against cruzain, falcipain-2 and rhodesain. Bioorg Med Chem Lett. 2003 Oct 20;13(20):3527-30.