Details of the Drug

General Information of Drug (ID: DMPITR9)

Drug Name

5-boronothiophene-2-carboxylic acid

Synonyms

465515-31-5; 2-Carboxythiophene-5-boronic acid; 5-Carboxythiophene-2-boronic acid; 5-boronothiophene-2-carboxylic acid; 5-(dihydroxyboryl)thiophene-2-carboxylic acid; 5-(Dihydroxyboryl)-2-thiophenecarboxylic acid; C5H5BO4S; CHEMBL573906; 5-(dihydroxyboranyl)thiophene-2-carboxylic acid; AF-399/25053010; AK-26004; PubChem7851; AC1MCWDJ; ACMC-1AP1P; SCHEMBL363172; KS-00000JEI; CTK1D5505; 2-Carboxythiophene-5-boronicacid; DTXSID90381557; MolPort-000-144-982; OQGIKNPOYTVNNF-UHFFFAOYSA-N; 2-Carboxy-5-thiopheneboronic 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

171.97

Topological Polar Surface Area

Not Available

Rotatable Bond Count

2

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C5H5BO4S
IUPAC Name: 5-boronothiophene-2-carboxylic acid
Canonical SMILES: B(C1=CC=C(S1)C(=O)O)(O)O
InChI: InChI=1S/C5H5BO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,9-10H,(H,7,8)
InChIKey: OQGIKNPOYTVNNF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2779807
CAS Number: 465515-31-5
TTD ID: D0JV5J

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DD-carboxypeptidase (Bact vanYB)	TTLP6GN	VANY_ENTFA	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors. J Med Chem. 2009 Oct 8;52(19):6097-106.
2	Binding of cephalothin and cefotaxime to D-ala-D-ala-peptidase reveals a functional basis of a natural mutation in a low-affinity penicillin-binding protein and in extended-spectrum beta-lactamases. Biochemistry. 1995 Jul 25;34(29):9532-40.
3	Has nature already identified all useful antibacterial targets Curr Opin Microbiol. 2008 Oct;11(5):387-92.
4	A 1.2-A snapshot of the final step of bacterial cell wall biosynthesis. Proc Natl Acad Sci U S A. 2001 Feb 13;98(4):1427-31.
5	Extended-spectrum cephalosporinases: structure, detection and epidemiology. Future Microbiol. 2007 Jun;2:297-307.
6	How many modes of action should an antibiotic have Curr Opin Pharmacol. 2008 Oct;8(5):564-73.
7	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
8	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.