Details of the Drug

General Information of Drug (ID: DMMWYI9)

Drug Name

4-phenoxyphenylboronic acid

Synonyms

4-Phenoxyphenylboronic acid; 51067-38-0; (4-phenoxyphenyl)boronic acid; 4-Phenoxybenzeneboronic acid; (4-Phenoxyphenyl)Boranediol; CHEMBL459151; Boronic acid, (4-phenoxyphenyl)-; MFCD00093312; 4-Phenoxyphenylboronic acid, 95+%; 4-phenoxyphenyl boronic acid; PubChem7890; phenoxyphenylboronic acid; ACMC-209krn; AC1MC0ZX; SCHEMBL9285; 4-phenyoxyphenylboronic acid; 4-phenoxy-phenylboronic acid; 4-Phenoxyphenyl-boronic acid; KSC489K8J; 4-phenoxy-phenyl boronic acid; AC1Q715Q; (4-phenoxyphenyl) boronic acid

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

214.03

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C12H11BO3
IUPAC Name: (4-phenoxyphenyl)boronic acid
Canonical SMILES: B(C1=CC=C(C=C1)OC2=CC=CC=C2)(O)O
InChI: InChI=1S/C12H11BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9,14-15H
InChIKey: KFXUHRXGLWUOJT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2734377
CAS Number: 51067-38-0
TTD ID: D0D2JA

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 I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33

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.