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]
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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
TTD ID: D0X9LJ

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 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
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

Molecular Expression Atlas (MEA)

MEA Detail

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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.