Details of the Drug

General Information of Drug (ID: DMV3MF4)

Drug Name
6-(Toluene-4-sulfonyl)-2H-pyridazin-3-one
Synonyms
CHEMBL72368; 6-tosylpyridazin-3(2H)-one; BDBM16447; ZINC11536215; AKOS015830955; AKOS001773373; MCULE-5757912617; CCG-126887; 6-phenylsulfonylpyridazin-2H-3-one, 9; 99985-09-8; Phenyl-Substituted Sulfonylpyridazinone, 8i; 3(2H)-Pyridazinone, 6-[(4-methylphenyl)sulfonyl]-; F6548-0368
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) 250.28
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H10N2O3S
IUPAC Name
3-(4-methylphenyl)sulfonyl-1H-pyridazin-6-one
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=NNC(=O)C=C2
InChI
InChI=1S/C11H10N2O3S/c1-8-2-4-9(5-3-8)17(15,16)11-7-6-10(14)12-13-11/h2-7H,1H3,(H,12,14)
InChIKey
SGMDNRFRSNYBCA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
22424988
TTD ID
D0IB8C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aldose reductase (AKR1B1) TTFBNVI ALDR_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
Aldose reductase (AKR1B1) DTT AKR1B1 1.08E-20 0.94 1.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A novel series of non-carboxylic acid, non-hydantoin inhibitors of aldose reductase with potent oral activity in diabetic rat models: 6-(5-chloro-3... J Med Chem. 2005 Oct 6;48(20):6326-39.