Details of the Drug

General Information of Drug (ID: DMPA534)

Drug Name

6-Phenylmethanesulfonyl-2H-pyridazin-3-one

Synonyms

6-Phenylmethanesulfonyl-2H-pyridazin-3-one; 92016-73-4; CHEMBL199028; BDBM16611; Benzyl-Substituted Sulfonylpyridazinone, 15

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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)

0.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H10N2O3S
IUPAC Name: 3-benzylsulfonyl-1H-pyridazin-6-one
Canonical SMILES: C1=CC=C(C=C1)CS(=O)(=O)C2=NNC(=O)C=C2
InChI: InChI=1S/C11H10N2O3S/c14-10-6-7-11(13-12-10)17(15,16)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14)
InChIKey: QUZYPEPCSQAPEU-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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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.