Details of the Drug

General Information of Drug (ID: DMZ8Y67)

Drug Name

Beta-naphthylboronic acid

Synonyms

2-Naphthaleneboronic acid; 32316-92-0; Naphthalen-2-ylboronic Acid; 2-Naphthylboronic acid; Naphthalene-2-boronic acid; 2-naphthalene boronic acid; 2-naphthaleneylboronic acid; Naphthalenyl-2-boronic acid; 2-Naphtahaleneboronic acid; beta-naphthylboronic acid; Naphthalen-2-boronic acid; Naphthalen-2-Yl-Boranediol; 2-NAPHTHYLBORONIC CAID; Boronic acid, 2-naphthalenyl-; (naphthalen-2-yl)boronic acid; CHEMBL141079; MFCD00236051; NAPHTHALEN-2-YL-2-BORONIC ACID; 2-Naphthaleneboronic acid, 97+%; Naphthalene-2-boronicacid

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

171.99

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

1

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C10H9BO2
IUPAC Name: naphthalen-2-ylboronic acid
Canonical SMILES: B(C1=CC2=CC=CC=C2C=C1)(O)O
InChI: InChI=1S/C10H9BO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,12-13H
InChIKey: KPTRDYONBVUWPD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2734375
CAS Number: 32316-92-0
TTD ID: D0C8ZY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[1]
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

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.