(TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE
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Identification
- Generic Name
- (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE
- DrugBank Accession Number
- DB07433
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 259.3021
Monoisotopic: 259.153206175 - Chemical Formula
- C11H21N3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acid amides
- Alternative Parents
- Alanine and derivatives / Carbamate esters / Secondary carboxylic acid amides / Organic carbonic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alanine or derivatives / Aliphatic acyclic compound / Alpha-amino acid amide / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxamide group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MNUWNIQGBRBQRE-YUMQZZPRSA-N
- InChI
- InChI=1S/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/t7-,8-/m0/s1
- IUPAC Name
- tert-butyl N-[(1S)-1-{[(1S)-1-formamidoethyl]carbamoyl}ethyl]carbamate
- SMILES
- [H][C@](C)(NC=O)NC(=O)[C@]([H])(C)NC(=O)OC(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287737
- PubChem Substance
- 99443904
- ChemSpider
- 4450041
- ZINC
- ZINC000003870446
- PDBe Ligand
- BAF
- PDB Entries
- 1elf
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 0.716 mg/mL ALOGPS logP -0.18 ALOGPS logP -0.36 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 12.68 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.53 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 64.64 m3·mol-1 Chemaxon Polarizability 26.83 Å3 Chemaxon Number of Rings 0 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 + 0.8312 Blood Brain Barrier + 0.7968 Caco-2 permeable - 0.6477 P-glycoprotein substrate Non-substrate 0.6016 P-glycoprotein inhibitor I Non-inhibitor 0.6797 P-glycoprotein inhibitor II Non-inhibitor 0.9252 Renal organic cation transporter Non-inhibitor 0.9796 CYP450 2C9 substrate Non-substrate 0.7699 CYP450 2D6 substrate Non-substrate 0.8227 CYP450 3A4 substrate Non-substrate 0.6141 CYP450 1A2 substrate Non-inhibitor 0.8494 CYP450 2C9 inhibitor Non-inhibitor 0.7763 CYP450 2D6 inhibitor Non-inhibitor 0.9333 CYP450 2C19 inhibitor Non-inhibitor 0.7803 CYP450 3A4 inhibitor Non-inhibitor 0.7359 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9199 Ames test Non AMES toxic 0.5712 Carcinogenicity Non-carcinogens 0.7082 Biodegradation Not ready biodegradable 0.7677 Rat acute toxicity 2.4782 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9962 hERG inhibition (predictor II) Non-inhibitor 0.9658
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ab9-9400000000-87ad9b6e6e72af54a905 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-07vi-1940000000-ccc01a01aacd9793cde5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1900000000-aa69d7e724003564c50d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-9500000000-ece5e89a10464698b50d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-6900000000-c0a5311cd7f19fb37781 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-18486c2ab4fabeed4688 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9300000000-1e8e8778322c0760982c 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]- 157.24274 predictedDeepCCS 1.0 (2019) [M+H]+ 159.60957 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.32338 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- 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 15, 2010 21:21 / Updated at June 12, 2020 16:52