Details of the Drug

General Information of Drug (ID: DMD94OB)

Drug Name

4-(3-nitro-benzylideneamino)-benzenesulfonamide

Synonyms

CHEMBL404921; BDBM50371766; AKOS003620777

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)

305.31

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C13H11N3O4S
IUPAC Name: 4-[(3-nitrophenyl)methylideneamino]benzenesulfonamide
Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C=NC2=CC=C(C=C2)S(=O)(=O)N
InChI: InChI=1S/C13H11N3O4S/c14-21(19,20)13-6-4-11(5-7-13)15-9-10-2-1-3-12(8-10)16(17)18/h1-9H,(H2,14,19,20)
InChIKey: QDRKXDMYDRNCDI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]

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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
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

Molecular Expression Atlas (MEA)

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References

1	Selective COX-2 inhibitors. Part 2: synthesis and biological evaluation of 4-benzylideneamino- and 4-phenyliminomethyl-benzenesulfonamides. Bioorg Med Chem. 2008 Mar 1;16(5):2697-706.