Details of the Drug

General Information of Drug (ID: DMAO7DS)

Drug Name
2-Sulfamoyl-benzoic acid methyl ester
Synonyms
57683-71-3; Methyl 2-(aminosulfonyl)benzoate; methyl 2-sulfamoylbenzoate; 2-Carbomethoxybenzenesulfonamide; (2-Methoxycarbonyl)benzene sulfonamide; 2-Sulfamoylbenzoic acid methyl ester; Methyl o-sulphamoylbenzoate; Benzoic acid, 2-(aminosulfonyl)-, methyl ester; EINECS 260-903-2; BENZOIC ACID, 2-SULFAMOYL-, METHYL ESTER; BRN 2728611; 2-aminosulfonyl-benzoic acid methyl ester; CHEMBL148680; CHEBI:83512; 2-methoxycarbonylphenylsulfonamide; VSOOBQALJVLTBH-UHFFFAOYSA-N; MFCD00009808; 2-(methoxycarbonyl)benzenesulphonamide
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) 215.23
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C8H9NO4S
IUPAC Name
methyl 2-sulfamoylbenzoate
Canonical SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)N
InChI
InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
InChIKey
VSOOBQALJVLTBH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
42546
ChEBI ID
CHEBI:83512
CAS Number
57683-71-3
TTD ID
D07CQI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_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 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: 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.