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]
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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
TTD ID: D04RCR

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 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

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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.