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]

• Drug Type: Small molecular drug
• #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
  ChEBI ID: CHEMBL20866
  CAS Number: 5467-74-3
  TTD ID: D0Z1CL
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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 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

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.