Details of the Drug

General Information of Drug (ID: DMGBKN7)

Drug Name
4-fluoro-N-(4-sulfamoylbenzyl)benzenesulfonamide
Synonyms
CHEMBL511186; 4-fluoro-N-(4-sulfamoylbenzyl)benzenesulfonamide; 4-({[(4-fluorophenyl)sulfonyl]amino}methyl)benzenesulfonamide; 4-[[[(4-Fluorophenyl)sulfonyl]amino]methyl]benzenesulfonamide; BAS 02065178; AC1LG4NC; Cambridge id 6100956; Oprea1_631950; Oprea1_795607; MolPort-001-510-834; ZINC288074; STK396016; BDBM50247721; AKOS000644386; MCULE-1179145360; ST50706913; AB00102538-01; Z45537946; N-[4-(aminosulfonyl)benzyl]-4-fluoro-1-benzenesulfonamide; 4-[[(4-fluorophenyl)sulfonylamino]methyl]benzenesulfonamide
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) 344.4
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C13H13FN2O4S2
IUPAC Name
4-[[(4-fluorophenyl)sulfonylamino]methyl]benzenesulfonamide
Canonical SMILES
C1=CC(=CC=C1CNS(=O)(=O)C2=CC=C(C=C2)F)S(=O)(=O)N
InChI
InChI=1S/C13H13FN2O4S2/c14-11-3-7-13(8-4-11)22(19,20)16-9-10-1-5-12(6-2-10)21(15,17)18/h1-8,16H,9H2,(H2,15,17,18)
InChIKey
RXAAVLURIXEENO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
788811
ChEBI ID
CHEMBL511186
TTD ID
D0X9LJ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_HUMAN Inhibitor [1]
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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
Carbonic anhydrase I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Carbonic anhydrase IX (CA-IX) DTT CA9 1.12E-10 -0.03 -0.09
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References

1 Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors. Bioorg Med Chem. 2009 Jan 15;17(2):553-7.