Details of the Drug

General Information of Drug (ID: DMROP5Q)

Drug Name
Benzothiazole-2-sulfonic acid amide
Synonyms
2-Benzothiazolesulfonamide; 433-17-0; Benzo[d]thiazole-2-sulfonamide; 1,3-benzothiazole-2-sulfonamide; BENZOTHIAZOLE-2-SULFONAMIDE; Benzothiazole-2-sulfonic acid amide; CHEMBL168552; CHEBI:34262; 2-BTS; 6-Hydrogen-2-benzothiazolesulfonamide; AC1Q1HM9; AC1L28OQ; SCHEMBL81178; AC1Q55G4; CTK1D5756; DTXSID30195812; MolPort-006-728-089; SDYMYAFSQACTQP-UHFFFAOYSA-N; 3s73; ZINC1847418; ANW-70718; 5987AB; BDBM50160671; AKOS010998801; MCULE-9059575102; EN001332; AM100818; TC-159463; KB-142553; EN300-60766; C14181
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) 214.3
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H6N2O2S2
IUPAC Name
1,3-benzothiazole-2-sulfonamide
Canonical SMILES
C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)N
InChI
InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)
InChIKey
SDYMYAFSQACTQP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
67944
ChEBI ID
CHEMBL34262
CAS Number
433-17-0
TTD ID
D0XL5K
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors. Inhibition of the human cytosolic isozyme VII with aromatic and heterocyclic sulfonamides. Bioorg Med Chem Lett. 2005 Feb 15;15(4):971-6.