Details of the Drug

General Information of Drug (ID: DMSB5IQ)

Drug Name
3-Chloro-4-hydrazino-benzenesulfonamide
Synonyms
3-chloro-4-hydrazino-benzenesulphonamide; 776281-37-9; hydrazide deriv. 16; SCHEMBL3952309; CHEMBL176203; CTK2G6221; BDBM12161; DTXSID30461261; MIIRMBFCBFPOKU-UHFFFAOYSA-N; 4-Hydrazino-3-chlorobenzenesulfonamide; AKOS030585345; Benzenesulfonamide, 3-chloro-4-hydrazino-
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) 221.67
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C6H8ClN3O2S
IUPAC Name
3-chloro-4-hydrazinylbenzenesulfonamide
Canonical SMILES
C1=CC(=C(C=C1S(=O)(=O)N)Cl)NN
InChI
InChI=1S/C6H8ClN3O2S/c7-5-3-4(13(9,11)12)1-2-6(5)10-8/h1-3,10H,8H2,(H2,9,11,12)
InChIKey
MIIRMBFCBFPOKU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11287480
ChEBI ID
CHEMBL176203
CAS Number
776281-37-9
TTD ID
D01UDU
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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 Carbonic anhydrase inhibitors: synthesis and inhibition of cytosolic/membrane-associated carbonic anhydrase isozymes I, II, and IX with sulfonamide... J Med Chem. 2005 Mar 24;48(6):2121-5.