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
Logarithm of the Partition Coefficient 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]
Molecular Interaction Atlas (MIA) 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.