Details of the Drug

General Information of Drug (ID: DMN9FPV)

Drug Name
5-hydroxymethylbenzo[b]thiophen-2-ylboronic acid
Synonyms CHEMBL395398; Boronic acid, B-(5-hydroxybenzo[b]thien-2-yl)-; 959636-67-0; 5-hydroxymethylbenzo[b]thiophen-2-ylboronic acid; BDBM50225392
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 194.02
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 1
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 4
Chemical Identifiers
Formula
C8H7BO3S
IUPAC Name
(5-hydroxy-1-benzothiophen-2-yl)boronic acid
Canonical SMILES
B(C1=CC2=C(S1)C=CC(=C2)O)(O)O
InChI
InChI=1S/C8H7BO3S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,10-12H
InChIKey
VDCIKADVYWVDGT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44435712
ChEBI ID
CHEMBL395398
CAS Number
959636-67-0
TTD ID
D03XOB
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Staphylococcus Beta-lactamase (Stap-coc blaZ) TTHI19T BLAC_STAAU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Optimizing cell permeation of an antibiotic resistance inhibitor for improved efficacy. J Med Chem. 2007 Nov 15;50(23):5644-54.