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]
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
ChEBI ID
CHEMBL34964
CAS Number
98437-23-1
UNII
SME05QG1FJ
DrugBank ID
DB04360
TTD ID
D04BWH
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 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 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.