Details of the Drug

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]
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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]

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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	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.