M-Aminophenylboronic Acid

Identification

Name
M-Aminophenylboronic Acid
Accession Number
DB01896  (EXPT00538)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 136.944
Monoisotopic: 137.064808971
Chemical Formula
C6H8BNO2
InChI Key
JMZFEHDNIAQMNB-UHFFFAOYSA-N
InChI
InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
IUPAC Name
(3-aminophenyl)boronic acid
SMILES
NC1=CC=CC(=C1)B(O)O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-lactamaseNot AvailableEscherichia coli (strain K12)
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
92269
PubChem Substance
46506000
ChemSpider
83303
BindingDB
50067906
ChEMBL
CHEMBL20852
HET
APB
PDB Entries
3bls / 4e6w / 4lv0

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.53 mg/mLALOGPS
logP0.21ALOGPS
logP0.86ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)8.79ChemAxon
pKa (Strongest Basic)3.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.3 m3·mol-1ChemAxon
Polarizability14.43 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6753
Blood Brain Barrier+0.8928
Caco-2 permeable+0.5864
P-glycoprotein substrateNon-substrate0.8788
P-glycoprotein inhibitor INon-inhibitor0.9848
P-glycoprotein inhibitor IINon-inhibitor0.9942
Renal organic cation transporterNon-inhibitor0.9119
CYP450 2C9 substrateNon-substrate0.7718
CYP450 2D6 substrateNon-substrate0.8326
CYP450 3A4 substrateNon-substrate0.7739
CYP450 1A2 substrateNon-inhibitor0.6531
CYP450 2C9 inhibitorNon-inhibitor0.8385
CYP450 2D6 inhibitorNon-inhibitor0.9485
CYP450 2C19 inhibitorNon-inhibitor0.8721
CYP450 3A4 inhibitorNon-inhibitor0.8863
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9251
Ames testAMES toxic0.5228
CarcinogenicityCarcinogens 0.5
BiodegradationNot ready biodegradable0.9134
Rat acute toxicity2.1270 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9252
hERG inhibition (predictor II)Non-inhibitor0.937
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
Boronic acids / Organic metalloid salts / Primary amines / Organopnictogen compounds / Organoboron compounds / Organic oxygen compounds / Hydrocarbon derivatives
Substituents
Aniline or substituted anilines / Boronic acid / Boronic acid derivative / Organic metalloid salt / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Organic salt / Primary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Beta-lactamase activity
Specific Function
This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
Gene Name
ampC
Uniprot ID
P00811
Uniprot Name
Beta-lactamase
Molecular Weight
41555.3 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:50