Details of the Drug

General Information of Drug (ID: DMJ4Z7W)

• Drug Name: Styrylboronic acid
• Synonyms: styrylboronic acid; 6783-05-7; (E)-Styrylboronic acid; trans-2-Phenylvinylboronic acid; E-Phenylethenylboronic acid; 2-Phenylvinylboronic Acid; [(E)-2-phenylethenyl]boronic acid; 4363-35-3; trans-Phenylvinylboronic acid; (E)-Phenylethenylboronic acid; CHEMBL559289; Trans-Beta-Styreneboronic Acid; Boronic acid, [(1E)-2-phenylethenyl]-; [(E)-styryl]boronic acid; 2-phenylethenylboronic Acid; ((E)-Styryl)boronic acid; [(E)-2-phenylvinyl]boronic acid; trans-styryl boronic acid; AC1NWBO3; (E)-phenylvinylboronic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 147.97
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 2
  Hydrogen Bond Donor Count; 2
  Hydrogen Bond Acceptor Count; 2
• Chemical Identifiers:
  Formula: C8H9BO2
  IUPAC Name: [(E)-2-phenylethenyl]boronic acid
  Canonical SMILES: B(/C=C/C1=CC=CC=C1)(O)O
  InChI: InChI=1S/C8H9BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7,10-11H/b7-6+
  InChIKey: VKIJXFIYBAYHOE-VOTSOKGWSA-N
• Cross-matching ID:
  PubChem CID: 5702628
  TTD ID: D0F7QZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_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

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.