Identification
Name[(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron
Accession NumberDB02560  (EXPT00938)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot 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[[email protected]](CC1=CC=C(Cl)C=C1)[B-](O)(O)OC[[email protected]](N)C(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Subtilisin CarlsbergProteinunknownNot AvailableBacillus licheniformisP00780 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.258 mg/mLALOGPS
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
Predicted ADMET featuresNot Available
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentL-alpha-amino acids
Alternative ParentsChlorobenzenes / Aryl chlorides / Acetamides / Boronic acid esters / Secondary carboxylic acid amides / Amino acids / Boronic acids / Organic metalloid salts / Carboxylic acids / Monocarboxylic acids and derivatives
SubstituentsL-alpha-amino acid / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Benzenoid / Boronic acid ester / Acetamide / Boronic acid derivative
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Bacillus licheniformis
Pharmacological action
unknown
General Function:
Serine-type endopeptidase activity
Specific Function:
Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides.
Gene Name:
apr
Uniprot ID:
P00780
Molecular Weight:
38907.64 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 June 11, 2017 20:40