General Information of Drug (ID: DM2YN37)

Drug Name
4-bromophenylboronic acid
Synonyms
4-Bromophenylboronic acid; 5467-74-3; (4-Bromophenyl)boronic acid; 4-Bromobenzeneboronic acid; 4-Bromophenylboric acid; p-Bromophenylboronic acid; p-Bromophenylboric acid; p-Bromobenzeneboronic acid; Boronic acid, (4-bromophenyl)-; Benzeneboronic acid, p-bromo-; (p-Bromophenyl)boronic acid; 4-bromo phenyl boronic acid; 4-bromophenyl boronic acid; 4-bromo-phenylboronic acid; Dihydroxy-4-bromophenylborane; EINECS 226-779-9; NSC 25407; 4-bromo phenylboronic acid; BRN 2936347; CHEMBL20866; AI3-32763; Boronic acid,B-(4-romophenyl)
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 200.83
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 1
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 2
Chemical Identifiers
Formula
C6H6BBrO2
IUPAC Name
(4-bromophenyl)boronic acid
Canonical SMILES
B(C1=CC=C(C=C1)Br)(O)O
InChI
InChI=1S/C6H6BBrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
InChIKey
QBLFZIBJXUQVRF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
79599
CAS Number
5467-74-3
TTD ID
D0Z1CL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [1]
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 Carbonic anhydrase inhibitors. Inhibition of the fungal beta-carbonic anhydrases from Candida albicans and Cryptococcus neoformans with boronic acids. Bioorg Med Chem Lett. 2009 May 15;19(10):2642-5.