Details of the Drug

General Information of Drug (ID: DMPH4C8)

Drug Name
4-Methanesulfonylamino-benzenesulfonamide
Synonyms
4-Methanesulfonylamino-benzenesulfonamide; 4-(methanesulfonamido)benzenesulfonamide; CHEMBL193648; 4426-90-8; 4-[(methylsulfonyl)amino]benzenesulfonamide; AC1MDJCY; Oprea1_082411; SCHEMBL6401783; DTXSID60385527; MolPort-001-489-118; ZINC3191876; BDBM50174035; STK416772; BBL020042; AKOS002973885; MCULE-3544784326; 4-(Methylsulfonylamino)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) 250.3
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C7H10N2O4S2
IUPAC Name
4-(methanesulfonamido)benzenesulfonamide
Canonical SMILES
CS(=O)(=O)NC1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C7H10N2O4S2/c1-14(10,11)9-6-2-4-7(5-3-6)15(8,12)13/h2-5,9H,1H3,(H2,8,12,13)
InChIKey
KPLRLDFXFOARQY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2837872
ChEBI ID
CHEMBL193648
CAS Number
4426-90-8
TTD ID
D00NUK
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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]
Carbonic anhydrase XII (CA-XII) TTSYM0R CAH12_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 XII (CA-XII) DTT CA12 3.29E-21 1.27 1.02
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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors: inhibition of the tumor-associated isozymes IX and XII with a library of aromatic and heteroaromatic sulfonamides. Bioorg Med Chem Lett. 2005 Nov 1;15(21):4862-6.