Details of the Drug

General Information of Drug (ID: DMCUSD4)

Drug Name

4-amino-N-(4-chlorophenyl)benzenesulfonamide

Synonyms

4-amino-N-(4-chlorophenyl)benzenesulfonamide; 16803-92-2; 4-Amino-N-(4-chloro-phenyl)-benzenesulfonamide; CHEMBL227413; Benzenesulfonamide, 4-amino-N-(4-chlorophenyl)-; 4-amino-n-(4-chlorophenyl)benzene-1-sulfonamide; Benzenesulfonamide,4-amino-N-(4-chlorophenyl)-; [(4-aminophenyl)sulfonyl](4-chlorophenyl)amine; BAS 02102352; AC1Q3REH; AC1LG33E; ARONIS021171; AC1Q51X9; SCHEMBL14093755; KS-00003SYR; CTK4D2850; DTXSID90354963; MolPort-000-164-113; ZINC286765; ALBB-000053; BDBM50197705; 5394AD; BBL037004; SBB009347; STK091555

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)

282.75

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H11ClN2O2S
IUPAC Name: 4-amino-N-(4-chlorophenyl)benzenesulfonamide
Canonical SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=CC=C(C=C2)Cl
InChI: InChI=1S/C12H11ClN2O2S/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: RBJGYDGKXTYSSL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 788021
CAS Number: 16803-92-2
TTD ID: D02DYG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_HUMAN	Inhibitor	[1]
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
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.