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Identification
NameD-Para-Chlorophenyl-1-Acteamidoboronic Acid Alanine
Accession NumberDB02560  (EXPT00938)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 345.564
Monoisotopic: 345.102469523
Chemical FormulaC13H19BClN2O6
InChI KeyRJXOEUFRQATKAB-NWDGAFQWSA-N
InChI
InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12+/m0/s1
IUPAC Name
[(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide
SMILES
CC(=O)N[C@H](CC1=CC=C(Cl)C=C1)[B-](O)(O)OC[C@H](N)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsChlorobenzenes; Boronic Acid Esters; Boronic Acids; Aryl Chlorides; Secondary Carboxylic Acid Amides; Enolates; Polyamines; Carboxylic Acids; Organochlorides; Organoboron Compounds; Monoalkylamines
Substituentschlorobenzene; benzene; aryl halide; boronic acid ester; aryl chloride; boronic acid; boronic acid derivative; carboxamide group; secondary carboxylic acid amide; polyamine; carboxylic acid; enolate; organochloride; amine; organohalogen; primary amine; primary aliphatic amine; organic metalloid moeity; organonitrogen compound; organoboron compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption Not Available Not Available
Blood Brain Barrier Not Available Not Available
Caco-2 permeable Not Available Not Available
P-glycoprotein substrate Not Available Not Available
P-glycoprotein inhibitor I Not Available Not Available
P-glycoprotein inhibitor II Not Available Not Available
Renal organic cation transporter Not Available Not Available
CYP450 2C9 substrate Not Available Not Available
CYP450 2D6 substrate Not Available Not Available
CYP450 3A4 substrate Not Available Not Available
CYP450 1A2 substrate Not Available Not Available
CYP450 2C9 substrate Not Available Not Available
CYP450 2D6 substrate Not Available Not Available
CYP450 2C19 substrate Not Available Not Available
CYP450 3A4 substrate Not Available Not Available
CYP450 inhibitory promiscuity Not Available Not Available
Ames test Not Available Not Available
Carcinogenicity Not Available Not Available
Biodegradation Not Available Not Available
Rat acute toxicity Not Available Not applicable
hERG inhibition (predictor I) Not Available Not Available
hERG inhibition (predictor II) Not Available Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.258ALOGPS
logP-1.8ALOGPS
logP-3.4ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)1.69ChemAxon
pKa (Strongest Basic)8.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area142.11 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity78.05 m3·mol-1ChemAxon
Polarizability33.8 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound17753903
PubChem Substance46506797
ChemSpider2615577
HETCLD
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Subtilisin Carlsberg

Kind: protein

Organism: Bacillus licheniformis

Pharmacological action: unknown

Components

Name UniProt ID Details
Subtilisin Carlsberg P00780 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18