Details of the Drug

General Information of Drug (ID: DMZR02J)

Drug Name

Benzo[c][1,2]oxaborol-1(3H)-ol

Synonyms

5735-41-1; 1-Hydroxy-2,1-benzoxaborolane; benzo[c][1,2]oxaborol-1(3H)-ol; 2,1-benzoxaborol-1(3h)-ol; monoester; 1,3-dihydro-1-hydroxy-2,1-benzoxaborole; 1,3-DIHYDRO-2,1-BENZOXABOROL-1-OL; 2,1-Benzoxaborole, 1,3-dihydro-1-hydroxy-; CHEBI:78238; 1-hydroxy-3H-2,1-benzoxaborole; 2-(Hydroxymethyl)phenylboronic Acid Cyclic Monoester; 2-(HYDROXYMETHYL)PHENYLBORONIC ACID, DEHYDRATE; KSC-6-288; NSC719278; PubChem5079; 2,1-benzoxaborol-1-ol; 2-Oxa-1-boraindan-1-ol; AMTB152; C7H7BO2; 3H-2,1-benzoxaborol-1-ol; 1-hydroxy-2,1-benzoxaborole

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

133.94

Topological Polar Surface Area

Not Available

Rotatable Bond Count

0

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C7H7BO2
IUPAC Name: 1-hydroxy-3H-2,1-benzoxaborole
Canonical SMILES: B1(C2=CC=CC=C2CO1)O
InChI: InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2
InChIKey: XOQABDOICLHPIS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 403788
ChEBI ID: CHEBI:78238
CAS Number: 5735-41-1
TTD ID: D0G0ZI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DD-carboxypeptidase (Bact vanYB)	TTLP6GN	VANY_ENTFA	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors. J Med Chem. 2009 Oct 8;52(19):6097-106.
2	Binding of cephalothin and cefotaxime to D-ala-D-ala-peptidase reveals a functional basis of a natural mutation in a low-affinity penicillin-binding protein and in extended-spectrum beta-lactamases. Biochemistry. 1995 Jul 25;34(29):9532-40.
3	Has nature already identified all useful antibacterial targets Curr Opin Microbiol. 2008 Oct;11(5):387-92.
4	A 1.2-A snapshot of the final step of bacterial cell wall biosynthesis. Proc Natl Acad Sci U S A. 2001 Feb 13;98(4):1427-31.
5	Extended-spectrum cephalosporinases: structure, detection and epidemiology. Future Microbiol. 2007 Jun;2:297-307.
6	How many modes of action should an antibiotic have Curr Opin Pharmacol. 2008 Oct;8(5):564-73.
7	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
8	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.