Details of the Drug

General Information of Drug (ID: DMJIVLY)

Drug Name
5-(azetidin-1-ylsulfonyl)indoline-2,3-dione
Synonyms
5-[1-(Azetidinyl)sulfonyl]isatin; Isatin Sulfonamide 19; 1H-Indole-2,3-dione, 5-(1-azetidinylsulfonyl)-; CHEMBL64789; SCHEMBL6535690; BDBM10308; 220510-08-7; 5-(Azetidine-1-ylsulfonyl)indoline-2,3-dione
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) 266.28
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C11H10N2O4S
IUPAC Name
5-(azetidin-1-ylsulfonyl)-1H-indole-2,3-dione
Canonical SMILES
C1CN(C1)S(=O)(=O)C2=CC3=C(C=C2)NC(=O)C3=O
InChI
InChI=1S/C11H10N2O4S/c14-10-8-6-7(2-3-9(8)12-11(10)15)18(16,17)13-4-1-5-13/h2-3,6H,1,4-5H2,(H,12,14,15)
InChIKey
VEHTUFDNCGHBFH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9903426
TTD ID
D0B6VI

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]
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
Caspase-3 (CASP3) DTT CASP3 3.36E-01 0.03 0.05
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, and discovery of novel non-peptide inhibitor of Caspase-3 using ligand based and structure based virtual screening approach. Bioorg Med Chem. 2009 Aug 15;17(16):6040-7.