Details of the Drug

General Information of Drug (ID: DMPDVG2)

Drug Name

Phenethylboronic acid

Synonyms

Phenethylboronic acid; 34420-17-2; 2-phenylethylboronic acid; Phenylethane boronic acid; PEBA; 2-Phenyl-1-ethylboronic acid; Phenylethaneboronic acid; (2-phenylethyl)boronic acid; 2-Phenylethyl-1-boronic acid; Boronic acid, (2-phenylethyl)-; 2-Phenylethyl boronic acid; PHENYLETHYLBORONIC ACID; Phenethylboronicacid; phenethyl boronic acid; PubChem14049; Alkylboronic Acid, 21; ACMC-1AFPT; (2-phenylethyl)boranediol; 2-phenylethane boronic acid; KSC489K8F; SCHEMBL129543; CHEMBL20461; AC1L235V; KS-00000ETI; BDBM26142; CTK3I9582

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

149.98

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C8H11BO2
IUPAC Name: 2-phenylethylboronic acid
Canonical SMILES: B(CCC1=CC=CC=C1)(O)O
InChI: InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
InChIKey: VPRUMANMDWQMNF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 65389
CAS Number: 34420-17-2
DrugBank ID: DB01963
TTD ID: D06ORV

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]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Fatty acid amide hydrolase (FAAH)	TTDP1UC	NOUNIPROTAC	Inhibitor	[2]

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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
Fatty acid amide hydrolase (FAAH)	DTT	NO-GeName	2.65E-01	0.02	0.1

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.
2	Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase. J Med Chem. 2008 Nov 27;51(22):7057-60.