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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL140780
CAS Number
5720-05-8
TTD ID
D0L8ZG
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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 II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
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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 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.