Details of the Drug

General Information of Drug (ID: DMVFCLO)

Drug Name
1-butyryl-1H-indole-2,3-dione
Synonyms
1-butyryl-1H-indole-2,3-dione; 92675-59-7; Butyrylisatin; AC1MXQ1S; Isatin-based compound, 10; 1-butanoylindole-2,3-dione; CHEMBL374970; BDBM22790; MolPort-002-322-431; 1-butanoyl-1H-indole-2,3-dione; ZINC3160706; STK370040; AKOS001849110; MCULE-5909492944; CCG-139393; 1-butanoylbenzo[d]azolidine-2,3-dione; ST50561436
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) 217.22
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H11NO3
IUPAC Name
1-butanoylindole-2,3-dione
Canonical SMILES
CCCC(=O)N1C2=CC=CC=C2C(=O)C1=O
InChI
InChI=1S/C12H11NO3/c1-2-5-10(14)13-9-7-4-3-6-8(9)11(15)12(13)16/h3-4,6-7H,2,5H2,1H3
InChIKey
LYWOFWNKZLWLPZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3794313
TTD ID
D0M5NR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective inhibition of carboxylesterases by isatins, indole-2,3-diones. J Med Chem. 2007 Apr 19;50(8):1876-85.