N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE

Identification

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Name
N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
Accession Number
DB04634
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: 223.2252
Monoisotopic: 223.084457909
Chemical Formula
C11H13NO4
InChI Key
TYRGLVWXHJRKMT-QMMMGPOBSA-N
InChI
InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1
IUPAC Name
(2S)-2-{[(benzyloxy)carbonyl]amino}propanoic acid
SMILES
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot AvailableHHAV
UGenome polyproteinNot Available
UGenome polyproteinNot Available
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
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
736104
PubChem Substance
46508448
ChemSpider
643244
BindingDB
223538
ChEMBL
CHEMBL1231234
HET
BBL
PDB Entries
1esb / 2a4o / 2cxv / 2h6m / 2h9h / 2hal

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 Solubility1.28 mg/mLALOGPS
logP1.03ALOGPS
logP1.58ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.75ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.63 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.18 m3·mol-1ChemAxon
Polarizability22.5 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9305
Blood Brain Barrier+0.8224
Caco-2 permeable-0.6547
P-glycoprotein substrateNon-substrate0.7157
P-glycoprotein inhibitor INon-inhibitor0.9626
P-glycoprotein inhibitor IINon-inhibitor0.8887
Renal organic cation transporterNon-inhibitor0.95
CYP450 2C9 substrateNon-substrate0.7621
CYP450 2D6 substrateNon-substrate0.8538
CYP450 3A4 substrateNon-substrate0.7227
CYP450 1A2 substrateNon-inhibitor0.812
CYP450 2C9 inhibitorNon-inhibitor0.8874
CYP450 2D6 inhibitorNon-inhibitor0.9142
CYP450 2C19 inhibitorNon-inhibitor0.9557
CYP450 3A4 inhibitorNon-inhibitor0.9117
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9766
Ames testNon AMES toxic0.7575
CarcinogenicityNon-carcinogens0.9059
BiodegradationNot ready biodegradable0.6735
Rat acute toxicity1.6091 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9754
hERG inhibition (predictor II)Non-inhibitor0.9749
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 alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alanine and derivatives
Alternative Parents
Benzyloxycarbonyls / Carbamate esters / Organic carbonic acids and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alanine or derivatives / Benzyloxycarbonyl / Monocyclic benzene moiety / Benzenoid / Carbamic acid ester / Carbonic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives / Organooxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
HHAV
Pharmacological action
Unknown
General Function
Structural molecule activity
Specific Function
Capsid proteins VP1, VP2, and VP3 form a closed capsid enclosing the viral positive strand RNA genome. All these proteins contain a beta-sheet structure called beta-barrel jelly roll. Together they...
Gene Name
Not Available
Uniprot ID
P13901
Uniprot Name
Genome polyprotein
Molecular Weight
251425.38 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Structural molecule activity
Specific Function
Capsid proteins VP1, VP2, and VP3 form a closed capsid enclosing the viral positive strand RNA genome. All these proteins contain a beta-sheet structure called beta-barrel jelly roll. Together they...
Gene Name
Not Available
Uniprot ID
P08617
Uniprot Name
Genome polyprotein
Molecular Weight
251506.45 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Structural molecule activity
Specific Function
Capsid proteins VP1, VP2, and VP3 form a closed capsid enclosing the viral positive strand RNA genome. All these proteins contain a beta-sheet structure called beta-barrel jelly roll. Together they...
Gene Name
Not Available
Uniprot ID
P06441
Uniprot Name
Genome polyprotein
Molecular Weight
251897.82 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 11, 2007 11:49 / Updated on September 02, 2019 18:02