Details of the Drug

General Information of Drug (ID: DM0K5JM)

Drug Name
4,4'-thiodipyridine-3-sulfonamide
Synonyms 4,4'-thiodipyridine-3-sulfonamide; CHEMBL1164504; 1078160-08-3; NSC743332; BDBM50320519; 4,4''-thiodipyridine-3-sulfonamide; 4,4'-Thiodi(pyridine-3-sulfonamide); NSC-743332
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) 346.4
Logarithm of the Partition Coefficient (xlogp) -1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C10H10N4O4S3
IUPAC Name
4-(3-sulfamoylpyridin-4-yl)sulfanylpyridine-3-sulfonamide
Canonical SMILES
C1=CN=CC(=C1SC2=C(C=NC=C2)S(=O)(=O)N)S(=O)(=O)N
InChI
InChI=1S/C10H10N4O4S3/c11-20(15,16)9-5-13-3-1-7(9)19-8-2-4-14-6-10(8)21(12,17)18/h1-6H,(H2,11,15,16)(H2,12,17,18)
InChIKey
JYMNSJBFCKCLMB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45028567
ChEBI ID
CHEMBL1164504
TTD ID
D03KRB
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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]
Carbonic anhydrase XIV (CA-XIV) TTEYTKG CAH14_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 XIV (CA-XIV) DTT CA14 5.79E-07 -0.09 -0.16
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 Carbonic anhydrase inhibitors: synthesis and inhibition of the human cytosolic isozymes I and II and transmembrane isozymes IX, XII (cancer-associa... Eur J Med Chem. 2010 Jun;45(6):2396-404.