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]
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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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
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) 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.