Details of the Drug

General Information of Drug (ID: DMN19QP)

Drug Name

4-amino-N-(4-iodophenyl)benzenesulfonamide

Synonyms

6965-75-9; NSC63371; 4-amino-N-(4-iodophenyl)benzenesulfonamide; 4-amino-n-(4-iodo-phenyl)-benzenesulfonamide; Benzenesulfonamide, 4-amino-N-(4-iodophenyl)-; 4-amino-N-(4-iodophenyl)benzene-1-sulfonamide; Benzenesulfonamide,4-amino-N-(4-iodophenyl)-; NSC 63371; Enamine_003086; AC1Q6VVM; AC1Q51XD; AC1L6LA2; AC1Q51XC; 4-IODOSULFANILANILIDE; CHEMBL227416; CTK5D0764; DTXSID00219913; MolPort-001-833-979; HMS1402M06; ZINC537958; NSC-63371; STK063720; AKOS000115972; NE11209; MCULE-7780071880; KB-290010; EN300-02869; SR-01000033730

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)

374.2

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H11IN2O2S
IUPAC Name: 4-amino-N-(4-iodophenyl)benzenesulfonamide
Canonical SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=CC=C(C=C2)I
InChI: InChI=1S/C12H11IN2O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,14H2
InChIKey: GNYYVWOTRVNKCO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 247908
CAS Number: 6965-75-9
TTD ID: D06BHC

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)

MIA Detail

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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)

MEA Detail

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References

1	Analgesic agents without gastric damage: design and synthesis of structurally simple benzenesulfonanilide-type cyclooxygenase-1-selective inhibitors. Bioorg Med Chem. 2007 Jan 15;15(2):1014-21.