Details of the Drug

General Information of Drug (ID: DMYF8ES)

Drug Name
1-(2-bromoethyl)-1H-indole-2,3-dione
Synonyms
1-(2-bromoethyl)-1H-indole-2,3-dione; 4290-78-2; 1-(2-Bromoethyl)indoline-2,3-dione; 1-(2-bromoethyl)-2,3-dihydro-1H-indole-2,3-dione; AC1MSZWL; 1-(2-bromoethyl)isatin; Isatin-based compound, 5; 1H-Indole-2,3-dione, 1-(2-bromoethyl)-; CHEMBL223000; SCHEMBL10685462; TOS-BB-0914; BDBM22785; CTK4I6774; DTXSID90393478; MolPort-000-453-141; SJALPCXFOSGNST-UHFFFAOYSA-N; ZINC2668691; 1-(2-bromoethyl)indole-2,3-dione; STK866424; BBL023389; 1-(2-bromoethyl)-indole-2,3-dione; AKOS000245669; MCULE-3160954506; KB-85508; AJ-44119
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) 254.08
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H8BrNO2
IUPAC Name
1-(2-bromoethyl)indole-2,3-dione
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C(=O)N2CCBr
InChI
InChI=1S/C10H8BrNO2/c11-5-6-12-8-4-2-1-3-7(8)9(13)10(12)14/h1-4H,5-6H2
InChIKey
SJALPCXFOSGNST-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3542734
CAS Number
4290-78-2
TTD ID
D0JI0H

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.