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Identification
NameM-Aminophenylboronic Acid
Accession NumberDB01896  (EXPT00538)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 136.944
Monoisotopic: 137.064808971
Chemical FormulaC6H8BNO2
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as substituted anilines. These are organic compound containing an aniline group substituted at one or more positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilines
Direct ParentSubstituted anilines
Alternative Parents
Substituents
  • Substituted aniline
  • Primary aromatic amine
  • Boronic acid
  • Boronic acid derivative
  • Hydrocarbon derivative
  • Organic metalloid salt
  • Primary amine
  • Organonitrogen compound
  • Organoboron compound
  • Organic metalloid moeity
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16