Details of the Drug

General Information of Drug (ID: DMGIO3R)

Drug Name
5-(azepan-1-ylsulfonyl)indoline-2,3-dione
Synonyms
1H-Azepine, 1-[(2,3-dihydro-2,3-dioxo-1H-indol-5-yl)sulfonyl]hexahydro-; 220510-14-5; Isatin Sulfonamide 22; 5-(azepan-1-ylsulfonyl)-1H-indole-2,3-dione; CHEMBL302461; SCHEMBL6535562; CTK0I8877; BDBM10311; DTXSID20431675; 5-(azepane-1-sulfonyl)-2,3-dihydro-1H-indole-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) 308.35
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H16N2O4S
IUPAC Name
5-(azepan-1-ylsulfonyl)-1H-indole-2,3-dione
Canonical SMILES
C1CCCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)NC(=O)C3=O
InChI
InChI=1S/C14H16N2O4S/c17-13-11-9-10(5-6-12(11)15-14(13)18)21(19,20)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2,(H,15,17,18)
InChIKey
MLWAHVYFMDBXBL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9839586
ChEBI ID
CHEMBL302461
CAS Number
220510-14-5
TTD ID
D0D4RW
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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.