Details of the Drug

General Information of Drug (ID: DMW6P4A)

Drug Name
casp 4 inhib
Synonyms 5-nitro-isatin 1 [PMID: 11384246]
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) 206.15
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H6N2O4
IUPAC Name
1-methyl-5-nitroindole-2,3-dione
Canonical SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C1=O
InChI
InChI=1S/C9H6N2O4/c1-10-7-3-2-5(11(14)15)4-6(7)8(12)9(10)13/h2-4H,1H3
InChIKey
JPTDPTOWOMFBRY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
515950
ChEBI ID
CHEMBL293622
CAS Number
3484-32-0
TTD ID
D0Q9XX
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase-4 (CASP4) TT3VZ8D CASP4_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8635).
2 Potent and selective nonpeptide inhibitors of caspases 3 and 7. J Med Chem. 2001 Jun 7;44(12):2015-26.