N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
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Identification
- Generic Name
- N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
- DrugBank Accession Number
- DB04634
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 223.2252
Monoisotopic: 223.084457909 - Chemical Formula
- C11H13NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available UGenome polyprotein Not Available UGenome polyprotein Not Available HHAV - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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
Property Value Source Water Solubility 1.28 mg/mL ALOGPS logP 1.03 ALOGPS logP 1.58 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 3.75 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.63 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 56.18 m3·mol-1 Chemaxon Polarizability 22.5 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9305 Blood Brain Barrier + 0.8224 Caco-2 permeable - 0.6547 P-glycoprotein substrate Non-substrate 0.7157 P-glycoprotein inhibitor I Non-inhibitor 0.9626 P-glycoprotein inhibitor II Non-inhibitor 0.8887 Renal organic cation transporter Non-inhibitor 0.95 CYP450 2C9 substrate Non-substrate 0.7621 CYP450 2D6 substrate Non-substrate 0.8538 CYP450 3A4 substrate Non-substrate 0.7227 CYP450 1A2 substrate Non-inhibitor 0.812 CYP450 2C9 inhibitor Non-inhibitor 0.8874 CYP450 2D6 inhibitor Non-inhibitor 0.9142 CYP450 2C19 inhibitor Non-inhibitor 0.9557 CYP450 3A4 inhibitor Non-inhibitor 0.9117 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9766 Ames test Non AMES toxic 0.7575 Carcinogenicity Non-carcinogens 0.9059 Biodegradation Not ready biodegradable 0.6735 Rat acute toxicity 1.6091 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9754 hERG inhibition (predictor II) Non-inhibitor 0.9749
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9400000000-4c9e9bde97010c044792 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-932749543bb589ea0a11 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9100000000-f7645438902db6bc9bae Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9000000000-47ebc307c07153320009 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-9000000000-ce5397115b5365b6986d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-902c49cf7703df950a1a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9300000000-8f04563072ea5eb51567 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.5649951 predictedDarkChem Lite v0.1.0 [M-H]- 144.83998 predictedDeepCCS 1.0 (2019) [M+H]+ 157.5484951 predictedDarkChem Lite v0.1.0 [M+H]+ 147.23335 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.2154951 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.14587 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome 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
- 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]
2. DetailsGenome 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
- 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]
3. DetailsGenome 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
- 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