Details of the Drug

General Information of Drug (ID: DM8MZF4)

• Drug Name: P-tolylboronic acid
• Synonyms: 4-Tolylboronic acid; p-Tolylboronic acid; 4-Methylphenylboronic acid; 5720-05-8; (4-methylphenyl)boronic acid; p-Tolueneboronic acid; 4-Methylbenzeneboronic acid; p-Methylbenzeneboronic acid; Boronic acid, (4-methylphenyl)-; Boronic acid, p-tolyl-; Tolyl boronic acid; 4-Methylphenylboric acid; (4-Methylphenyl)Boranediol; 4-methylphenyl boronic acid; 917814-66-5; p-Methylborophenylic acid; p-methylphenylboronic acid; UNII-YJM4GM7K66; YJM4GM7K66; 4-Methyl Phenyl Boronic Acid; CHEMBL140780; BIWQNIMLAISTBV-UHFFFAOYSA-N; NSC 62870

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 135.96
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 1
  Hydrogen Bond Donor Count; 2
  Hydrogen Bond Acceptor Count; 2
• Chemical Identifiers:
  Formula: C7H9BO2
  IUPAC Name: (4-methylphenyl)boronic acid
  Canonical SMILES: B(C1=CC=C(C=C1)C)(O)O
  InChI: InChI=1S/C7H9BO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5,9-10H,1H3
  InChIKey: BIWQNIMLAISTBV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 79799
  CAS Number: 5720-05-8
  TTD ID: D0L8ZG

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 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 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.