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
CAS Number: 214907-11-6
TTD ID: D0X0RE

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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.