{(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate
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Identification
- Generic Name
- {(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate
- DrugBank Accession Number
- DB08152
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 410.892
Monoisotopic: 410.160849691 - Chemical Formula
- C20H27ClN2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProthrombin 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
- N-acylpyrrolidines / Chlorobenzenes / Aryl chlorides / Tertiary carboxylic acid amides / Carbamate esters / Organic carbonic acids and derivatives / Carboxylic acid esters / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- Alpha-amino acid amide / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxamide group show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ONXGIEJBNQLITK-INIZCTEOSA-N
- InChI
- InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(26)22-12-17(24)23-9-5-8-16(23)13-27-18(25)11-14-6-4-7-15(21)10-14/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1
- IUPAC Name
- [(2S)-1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]methyl 2-(3-chlorophenyl)acetate
- SMILES
- [H][C@@]1(COC(=O)CC2=CC(Cl)=CC=C2)CCCN1C(=O)CNC(=O)OC(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24754814
- PubChem Substance
- 99444623
- ChemSpider
- 25060152
- ZINC
- ZINC000039188026
- PDBe Ligand
- M18
- PDB Entries
- 3egk
Clinical Trials
- Clinical Trials
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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 0.029 mg/mL ALOGPS logP 2.74 ALOGPS logP 2.64 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 13.46 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 84.94 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 104.67 m3·mol-1 Chemaxon Polarizability 42.88 Å3 Chemaxon Number of Rings 2 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 + 0.9759 Blood Brain Barrier + 0.8047 Caco-2 permeable - 0.6457 P-glycoprotein substrate Substrate 0.633 P-glycoprotein inhibitor I Inhibitor 0.7872 P-glycoprotein inhibitor II Inhibitor 0.6554 Renal organic cation transporter Non-inhibitor 0.7655 CYP450 2C9 substrate Non-substrate 0.8168 CYP450 2D6 substrate Non-substrate 0.8487 CYP450 3A4 substrate Substrate 0.6611 CYP450 1A2 substrate Non-inhibitor 0.7574 CYP450 2C9 inhibitor Non-inhibitor 0.7333 CYP450 2D6 inhibitor Non-inhibitor 0.8499 CYP450 2C19 inhibitor Inhibitor 0.8692 CYP450 3A4 inhibitor Inhibitor 0.6612 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9321 Ames test Non AMES toxic 0.7509 Carcinogenicity Non-carcinogens 0.7493 Biodegradation Not ready biodegradable 0.9942 Rat acute toxicity 2.6383 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8574 hERG inhibition (predictor II) Non-inhibitor 0.5082
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056r-4900000000-d21e02f521066f214ae0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0r00-6945400000-942578fe2c8c4a84e8b2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0uyl-5920000000-5e6444901e3c41c75c50 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-114i-2956100000-a74b39a50ab1c6d15ce8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufu-8920000000-99ef833d69a81066598f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-8900000000-d2011ae848b9e61e647b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-5910100000-8fddb63b87e022c81c26 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]- 192.99762 predictedDeepCCS 1.0 (2019) [M+H]+ 195.35562 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.00847 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProthrombin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
- Specific Function
- calcium ion binding
- Gene Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- Molecular Weight
- 70036.295 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 21:28 / Updated at June 12, 2020 16:52