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]
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
ChEBI ID
CHEMBL20461
CAS Number
34420-17-2
DrugBank ID
DB01963
TTD ID
D06ORV
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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]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Fatty acid amide hydrolase (FAAH) TTDP1UC NOUNIPROTAC Inhibitor [2]
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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
Fatty acid amide hydrolase (FAAH) DTT NO-GeName 2.65E-01 0.02 0.1
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.
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.