Details of the Drug

General Information of Drug (ID: DMFSH2I)

Drug Name

4-iodo-acetamido phenylboronic acid

Synonyms

4-IODO-ACETAMIDO PHENYLBORONIC ACID; Boronic acid, [3-[(iodoacetyl)amino]phenyl]-; 87199-19-7; AC1NE0SC; [3-[(2-iodoacetyl)amino]phenyl]boronic acid; C8H9BINO3; SCHEMBL7744399; CTK2I2732; DTXSID90405045; AKOS030568788; DB02122; {3-[(iodoacetyl)amino]phenyl}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 is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

304.88

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C8H9BINO3
IUPAC Name: [3-[(2-iodoacetyl)amino]phenyl]boronic acid
Canonical SMILES: B(C1=CC(=CC=C1)NC(=O)CI)(O)O
InChI: InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)
InChIKey: LMHXPDZPXBIIEX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4634714
CAS Number: 87199-19-7
DrugBank ID: DB02122
TTD ID: D00YUO

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