Details of the Drug

General Information of Drug (ID: DMJQSLW)

Drug Name

Benzo[b]thiophen-2-ylboronic acid

Synonyms

Benzo[B]thiophene-2-boronic acid; 98437-23-1; benzo[b]thiophen-2-ylboronic acid; 2-benzothienylboronic acid; BENZO[B]THIOPHENE-2-BORONIC ACID; 1-Benzothiophen-2-ylboronic acid; 1-benzothien-2-ylboronic acid; benzo(b)thiophene-2-boronic acid; Benzothiophene-2-boronic acid; Thianaphthene-2-boronic acid; Benzo[b]thiophene-2-ylboronic Acid; C8H7BO2S; 2-benzothiopheneboronic acid; CHEMBL34964; Benzothiophen-2-ylboronic acid; benzo[b]thiophen-2-boronic acid; 1-Benzothiophen-2-Yl-Boranediol; Boronic acid, benzo[b]thien-2-yl-; (1-benzothiophen-2-yl)boronic acid; Benzo[B]Thiophene-2-Boronic Acid

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

178.02

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

1

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C8H7BO2S
IUPAC Name: 1-benzothiophen-2-ylboronic acid
Canonical SMILES: B(C1=CC2=CC=CC=C2S1)(O)O
InChI: InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
InChIKey: YNCYPMUJDDXIRH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2359
CAS Number: 98437-23-1
UNII: SME05QG1FJ
DrugBank ID: DB04360
TTD ID: D04BWH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fatty acid amide hydrolase (FAAH)	TTDP1UC	NOUNIPROTAC	Inhibitor	[2]
Staphylococcus Beta-lactamase (Stap-coc blaZ)	TTHI19T	BLAC_STAAU	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
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.