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]
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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
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.