{1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER
Identification
- Generic Name
- {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER
- DrugBank Accession Number
- DB08644
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER (DB08644)
- Weight
- Average: 433.563
Monoisotopic: 433.224656557 - Chemical Formula
- C19H35N3O6S
- Synonyms
- Not Available
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available - 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.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 valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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
- Valine and derivatives
- Alternative Parents
- Alpha amino acid amides / N-acylpyrrolidines / Organosulfonamides / Organic sulfonamides / Tertiary carboxylic acid amides / Carbamate esters / Aminosulfonyl compounds / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Aldehyde / Aliphatic heteromonocyclic compound / Alpha-amino acid amide / Aminosulfonyl compound / Azacycle / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxamide group / Hydrocarbon derivative show 17 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- carbamate ester, sulfonamide, N-acylpyrrolidine, butanals (CHEBI:45985)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NOWIRVOXJOWTSQ-FXUDXRNXSA-N
- InChI
- InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1
- IUPAC Name
- tert-butyl N-[(2S)-1-[(2R,3S)-3-methanesulfonamido-2-[(2S)-1-oxobutan-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
- SMILES
- [H][C@@](CC)(C=O)[C@@]1([H])N(CC[C@]1([H])NS(C)(=O)=O)C(=O)[C@@]([H])(NC(=O)OC(C)(C)C)C(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323528
- PubChem Substance
- 99445115
- ChemSpider
- 4883464
- ZINC
- ZINC000038321466
- PDBe Ligand
- TRL
- PDB Entries
- 1n1l
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 0.826 mg/mL ALOGPS logP 1.11 ALOGPS logP 0.51 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 10.36 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 121.88 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 108.25 m3·mol-1 Chemaxon Polarizability 46.01 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 + 0.9862 Blood Brain Barrier - 0.5052 Caco-2 permeable - 0.6568 P-glycoprotein substrate Non-substrate 0.5554 P-glycoprotein inhibitor I Inhibitor 0.6433 P-glycoprotein inhibitor II Inhibitor 0.634 Renal organic cation transporter Non-inhibitor 0.9286 CYP450 2C9 substrate Non-substrate 0.7559 CYP450 2D6 substrate Non-substrate 0.8025 CYP450 3A4 substrate Substrate 0.5389 CYP450 1A2 substrate Non-inhibitor 0.7992 CYP450 2C9 inhibitor Non-inhibitor 0.6472 CYP450 2D6 inhibitor Non-inhibitor 0.8732 CYP450 2C19 inhibitor Non-inhibitor 0.579 CYP450 3A4 inhibitor Non-inhibitor 0.8007 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8352 Ames test Non AMES toxic 0.5964 Carcinogenicity Non-carcinogens 0.7602 Biodegradation Not ready biodegradable 0.8909 Rat acute toxicity 2.6872 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9395 hERG inhibition (predictor II) Non-inhibitor 0.7012
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P27958
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327142.82 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]
Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52