N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl-L-alaninamide
Star0
Identification
- Generic Name
- N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl-L-alaninamide
- DrugBank Accession Number
- DB03757
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 259.3021
Monoisotopic: 259.153206175 - Chemical Formula
- C11H21N3O4
- Synonyms
- (Tert-butyloxycarbonyl)-alanyl-alanyl-amine
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsin-like elastase family member 1 Not Available Humans - 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / Carbamate esters / Secondary carboxylic acid amides / Primary carboxylic acid amides / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alanine or derivatives / Aliphatic acyclic compound / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Carbamic acid ester / Carbonyl group / Carboxamide group / Hydrocarbon derivative / N-acyl-alpha amino acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 41036-24-2
- InChI Key
- OAXZAMSRJZWMEV-BQBZGAKWSA-N
- InChI
- InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1
- IUPAC Name
- tert-butyl N-[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}ethyl]carbamate
- SMILES
- [H]N([H])C(=O)[C@H](C)N([H])C(=O)[C@H](C)N([H])C(=O)OC(C)(C)C
References
- General References
- Not Available
- External Links
- PDB Entries
- 1elg
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 logP -0.43 Chemaxon pKa (Strongest Acidic) 12.55 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 110.52 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 64.49 m3·mol-1 Chemaxon Polarizability 26.83 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8902 Blood Brain Barrier + 0.8409 Caco-2 permeable - 0.6984 P-glycoprotein substrate Non-substrate 0.6337 P-glycoprotein inhibitor I Non-inhibitor 0.7331 P-glycoprotein inhibitor II Non-inhibitor 0.9372 Renal organic cation transporter Non-inhibitor 0.9818 CYP450 2C9 substrate Non-substrate 0.8831 CYP450 2D6 substrate Non-substrate 0.8517 CYP450 3A4 substrate Non-substrate 0.5829 CYP450 1A2 substrate Non-inhibitor 0.8705 CYP450 2C9 inhibitor Non-inhibitor 0.8682 CYP450 2D6 inhibitor Non-inhibitor 0.9305 CYP450 2C19 inhibitor Non-inhibitor 0.8528 CYP450 3A4 inhibitor Non-inhibitor 0.7646 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9228 Ames test Non AMES toxic 0.6877 Carcinogenicity Non-carcinogens 0.6175 Biodegradation Not ready biodegradable 0.9554 Rat acute toxicity 2.4735 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9981 hERG inhibition (predictor II) Non-inhibitor 0.9756
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052f-9710000000-3d9338300af41d371138 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-1920000000-fbc752c533b638112d6b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2930000000-316a35efa70206cd3f50 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9800000000-265bcf99985a81256b7d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06rl-7910000000-4be66eb79cda8c12bff0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-9100000000-42545addb33da9aab914 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9200000000-114c25a288d0c137c0ad 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]- 156.03102 predictedDeepCCS 1.0 (2019) [M+H]+ 158.42659 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.93687 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Acts upon elastin.
- Gene Name
- CELA1
- Uniprot ID
- Q9UNI1
- Uniprot Name
- Chymotrypsin-like elastase family member 1
- Molecular Weight
- 27797.995 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52