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
UNII
U9RZF328WH
DrugBank ID
DB08156
TTD ID
D09CSP

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]
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 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.