General Information of Drug (ID: DMRCJW0)

Drug Name
3-boronobenzoic acid
Synonyms
3-Carboxyphenylboronic acid; 25487-66-5; 3-Boronobenzoic acid; 3-(dihydroxyboranyl)benzoic acid; 3-Carboxybenzeneboronic Acid; m-Carboxyphenylboronic acid; Benzoic acid, 3-borono-; 3-(dihydroxyborane)benzoic acid; 3-Carboxyphenylboronicacid; 3-(DIHYDROXYBORYL)BENZOIC ACID; 3-phenyl ester boronic acid; 3-carboxy-phenyl-boronic acid; (3-carboxyphenyl)boronic acid; CHEMBL421765; MFCD00036833; 3-Carboxyphenylboronic acid, 97%; zlchem 425; PubChem1773; 3-borono-benzoic acid; ACMC-1CMDG; 3-carboxyphenyboronic acid; AC1MC01N
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 165.94
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 2
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 4
Chemical Identifiers
Formula
C7H7BO4
IUPAC Name
3-boronobenzoic acid
Canonical SMILES
B(C1=CC(=CC=C1)C(=O)O)(O)O
InChI
InChI=1S/C7H7BO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKey
DBVFWZMQJQMJCB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2733957
CAS Number
25487-66-5
TTD ID
D02KJI

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.