Details of the Drug

General Information of Drug (ID: DMIWGZS)

Drug Name
4-amino-6-chlorobenzene-1,3-disulfonamide
Synonyms
121-30-2; 4-Amino-6-chlorobenzene-1,3-disulfonamide; 4-Amino-6-chloro-1,3-benzenedisulfonamide; Chloraminophenamide; Idorese; Salmid; Chloroaminophenamide; 1,3-Benzenedisulfonamide, 4-amino-6-chloro-; 5-Chloro-2,4-disulfamylaniline; 4-Amino-6-chloro-m-benzenedisulfonamide; 3-Chloro-4,6-disulfamoylaniline; 5-Chloro-2,4-disulfamoylaniline; UNII-3A52O8YREJ; Su 5683; 4-Amino-6-Chloro-1,3-Benzendisulfonamide; 3A52O8YREJ; CHEBI:3602; CHEMBL266240; 4-Amino-6-chlorobenzene-1,3-disulphonamide
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) 285.7
Logarithm of the Partition Coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C6H8ClN3O4S2
IUPAC Name
4-amino-6-chlorobenzene-1,3-disulfonamide
Canonical SMILES
C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N
InChI
InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)
InChIKey
IHJCXVZDYSXXFT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
67136
ChEBI ID
CHEBI:3602
CAS Number
121-30-2
TTD ID
D0Z1HY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [1]
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [2]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [2]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_HUMAN Inhibitor [1]
Carbonic anhydrase VI (CA-VI) TTCFSPE CAH6_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
Carbonic anhydrase I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Carbonic anhydrase VI (CA-VI) DTT CA6 3.64E-10 -0.17 -0.37
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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cloning, expression, post-translational modifications and inhibition studies on the latest mammalian carbonic anhydrase isoform, CA XV. J Med Chem. 2009 Feb 12;52(3):646-54.
2 Mutation of Phe91 to Asn in human carbonic anhydrase I unexpectedly enhanced both catalytic activity and affinity for sulfonamide inhibitors. Bioorg Med Chem. 2010 Aug 1;18(15):5498-503.