NAV

N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE

Identification

Generic Name
N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
DrugBank Accession Number
DB04634
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 223.2252
Monoisotopic: 223.084457909
Chemical Formula
C11H13NO4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot Available
UGenome polyproteinNot Available
UGenome polyproteinNot AvailableHHAV
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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Aromatic homomonocyclic compound / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
PUL5J6PUL2
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
736104
PubChem Substance
46508448
ChemSpider
643244
BindingDB
223538
ChEMBL
CHEMBL1231234
ZINC
ZINC000082067834
PDBe Ligand
BBL
PDB Entries
1esb / 2a4o / 2cxv / 2h6m / 2h9h / 2hal

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-0006-9400000000-4c9e9bde97010c044792
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-932749543bb589ea0a11
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9100000000-f7645438902db6bc9bae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-47ebc307c07153320009
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-9000000000-ce5397115b5365b6986d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-902c49cf7703df950a1a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9300000000-8f04563072ea5eb51567
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.5649951
predicted
DarkChem Lite v0.1.0
[M-H]-144.83998
predicted
DeepCCS 1.0 (2019)
[M+H]+157.5484951
predicted
DarkChem Lite v0.1.0
[M+H]+147.23335
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.2154951
predicted
DarkChem Lite v0.1.0
[M+Na]+153.14587
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Genome polyprotein
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. [Article]
Details2. Genome polyprotein
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. [Article]
Details3. Genome polyprotein
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. [Article]

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52