Details of the Drug

General Information of Drug (ID: DMW0Y29)

Drug Name
4-methylstyrylboronic acid
Synonyms
72316-17-7; trans-2-(4-Methylphenyl)vinylboronic acid; 4-methylstyrylboronic acid; (4-Methylstyryl)boronic acid; (E)-(4-Methylstyryl)boronic acid; CHEMBL551649; AK-96341; AC1O0LYH; AC1Q2JL5; SCHEMBL350162; JJOBVKVXRDHVRP-VOTSOKGWSA-N; [(E)-4-Methylstyryl]boronic acid; 1219AC; BDBM50294579; ZINC169876972; AKOS015893172; AB15070; FCH1119774; FCH4624789; OR360466; KB-61861; BBV-43860393; AX8240132; TX-012607; TC-143527; (E)-2-(4-methylphenyl)ethenylboronic acid; [(E)-2-(4-methylphenyl)ethenyl]boranediol
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 162
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 2
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 2
Chemical Identifiers
Formula
C9H11BO2
IUPAC Name
[(E)-2-(4-methylphenyl)ethenyl]boronic acid
Canonical SMILES
B(/C=C/C1=CC=C(C=C1)C)(O)O
InChI
InChI=1S/C9H11BO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7,11-12H,1H3/b7-6+
InChIKey
JJOBVKVXRDHVRP-VOTSOKGWSA-N
Cross-matching ID
PubChem CID
6019835
ChEBI ID
CHEMBL551649
CAS Number
214907-11-6
TTD ID
D0X0RE
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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]
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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
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.