Details of the Drug

General Information of Drug (ID: DMLJVB7)

Drug Name

5-methyl-benzo[b]thiophen-2-ylboronic acid

Synonyms

5-methylbenzo[b]thiophene-2-boronic acid; 136099-65-5; 5-METHYLBENZOTHIPHENE-2-BORONIC ACID; 5-methylbenzo[b]thiophen-2-ylboronic acid; CHEMBL238243; 5-METHYLBENZOTHIOPHENE-2-BORONIC ACID; (5-methyl-1-benzothiophen-2-yl)boronic acid; 5-methyl-1-benzothiophen-2-ylboronic acid; (5-methylbenzothiophen-2-yl)boronic Acid; AC1MDRK8; 5-methyl-benzo[b]thiophen-2-ylboronic acid; C9H9BO2S; SCHEMBL289762; CTK6C0387; DTXSID20383286; MolPort-000-145-050; DHNHZPQPQAINDI-UHFFFAOYSA-N; 2-Borono-5-methylbenzo[b]thiophene; 6437AA; SBB091358

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

192.05

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

1

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C9H9BO2S
IUPAC Name: (5-methyl-1-benzothiophen-2-yl)boronic acid
Canonical SMILES: B(C1=CC2=C(S1)C=CC(=C2)C)(O)O
InChI: InChI=1S/C9H9BO2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5,11-12H,1H3
InChIKey: DHNHZPQPQAINDI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2794641
CAS Number: 136099-65-5
TTD ID: D00WZI

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.