Details of the Drug

General Information of Drug (ID: DMBDW8P)

Drug Name
3-(4-sulfamoylphenyl)propanoic acid
Synonyms
3-(4-Sulfamoylphenyl)propanoic acid; 90610-69-8; 3-(4-Sulfamoyl-phenyl)-propionic acid; 3-[4-(Aminosulfonyl)phenyl]propanoic Acid; CHEMBL451332; 4-(2-carboxyethyl)-benzenesulfonamide; M28; BAS 12384209; AC1MKR5Y; AC1Q55BB; 4-carboxyethylbenzenesulfonamide; SCHEMBL4964212; CTK7J3040; BDBM29277; MolPort-001-769-253; JUEONDBIBADVGD-UHFFFAOYSA-N; HMS3604J11; ZINC4362893; 4-(Aminosulphonyl)hydrocinnamic acid; STK802680; ANW-44559; SBB011591; BBL002635; 4-(2-Carboxyethyl)benzenesulphonamide; P-CARBOXYETHYLBENZENESULFONAMIDE; 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID
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) 229.26
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H11NO4S
IUPAC Name
3-(4-sulfamoylphenyl)propanoic acid
Canonical SMILES
C1=CC(=CC=C1CCC(=O)O)S(=O)(=O)N
InChI
InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
InChIKey
JUEONDBIBADVGD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3161908
ChEBI ID
CHEMBL451332
UNII
U9RZF328WH
DrugBank ID
DB08156
TTD ID
D09CSP
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [2]
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 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2 Carbonic anhydrase inhibitors. Inhibition and homology modeling studies of the fungal beta-carbonic anhydrase from Candida albicans with sulfonamides. Bioorg Med Chem. 2009 Jul 1;17(13):4503-9.