Details of the Drug

General Information of Drug (ID: DMRQOKB)

Drug Name
2-(biphenyl-4-yl)vinylboronic acid
Synonyms
352530-23-5; trans-2-(4-Biphenyl)vinylboronic acid; (2-([1,1'-Biphenyl]-4-yl)vinyl)boronic acid; (E)-(2-([1,1'-Biphenyl]-4-yl)vinyl)boronic acid; AC1O0CFW; Alkenylboronic Acid, 22; 4-Phenylstyrylboronic acid; CHEMBL453758; SCHEMBL2910475; SCHEMBL12260418; C14H13BO2; BDBM26143; DTXSID30421729; ZINC169870786; AKOS015893176; FCH5518572; AB21449; RTR-014581; KB-61854; BBV-43957496; ACM352530235; OR360465; AX8240126; [(E)-2-(4-phenylphenyl)ethenyl]boranediol; V5431; [(E)-2-(4-phenylphenyl)ethenyl]boronic acid; B-4710; I04-2357
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 224.06
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 3
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 2
Chemical Identifiers
Formula
C14H13BO2
IUPAC Name
[(E)-2-(4-phenylphenyl)ethenyl]boronic acid
Canonical SMILES
B(/C=C/C1=CC=C(C=C1)C2=CC=CC=C2)(O)O
InChI
InChI=1S/C14H13BO2/c16-15(17)11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-11,16-17H/b11-10+
InChIKey
NTRGFVQIGQYKIL-ZHACJKMWSA-N
Cross-matching ID
PubChem CID
6011033
ChEBI ID
CHEMBL453758
CAS Number
352530-23-5
TTD ID
D0FD8G
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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]
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.