Details of the Drug

General Information of Drug (ID: DMIJN9E)

Drug Name
3-phenylprop-1-enylboronic acid
Synonyms
129423-29-6; trans-3-phenylpropen-1-yl-boronic acid; trans-3-Phenyl-1-propen-1-ylboronic acid; (3-Phenylprop-1-en-1-yl)boronic acid; CHEMBL539140; Boronic acid, (3-phenyl-1-propenyl)-, (E)-; 3-phenylprop-1-enylboronic acid; SCHEMBL2207331; 3-Phenyl-1-propenylboronic acid; GMGWFDHLFMBIDS-XBXARRHUSA-N; 214907-30-9; BDBM50294581; (e)-3-phenylprop-1-enylboronic acid; Trans-3-phenylpropen-1-ylboronic acid; (E)-3-Phenyl-1-propenylboronic acid; ZINC169877170; AKOS015840563; (E)-3-phenylpropen-1-yl-boronic acid; RTR-004066
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 3
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 2
Chemical Identifiers
Formula
C9H11BO2
IUPAC Name
[(E)-3-phenylprop-1-enyl]boronic acid
Canonical SMILES
B(/C=C/CC1=CC=CC=C1)(O)O
InChI
InChI=1S/C9H11BO2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-6,8,11-12H,7H2/b8-4+
InChIKey
GMGWFDHLFMBIDS-XBXARRHUSA-N
Cross-matching ID
PubChem CID
11041016
ChEBI ID
CHEMBL539140
TTD ID
D04RCR
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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]
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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) 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.