N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE
Identification
- Generic Name
- N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE
- DrugBank Accession Number
- DB07582
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE (DB07582)
- Weight
- Average: 446.5829
Monoisotopic: 446.289305724 - Chemical Formula
- C24H38N4O4
- 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 UNS3 protease Not Available Hepatitis C Virus - 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 n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-carbamoyl-alpha amino acids and derivatives
- Alternative Parents
- Valine and derivatives / Alpha amino acid amides / N-acylpyrrolidines / Cyclopropanecarboxylic acids and derivatives / Tertiary carboxylic acid amides / Ureas / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Aldehyde / Aliphatic heteromonocyclic compound / Alpha-amino acid amide / Azacycle / Carbonic acid derivative / Carbonyl group / Carboxamide group / Cyclopropanecarboxylic acid or derivatives / Hydrocarbon derivative / N-acylpyrrolidine show 13 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- ureas, monocarboxylic acid amide, N-acylpyrrolidine (CHEBI:41590)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GCDRFILPPBOJLM-UFYCRDLUSA-N
- InChI
- InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1
- IUPAC Name
- N-[(2R,3S)-1-[(2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylbutanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide
- SMILES
- [H][C@](NC(=O)NC1CCCC1)(C(C)C)C(=O)N1CC[C@]([H])(NC(=O)C2CC2)[C@@]1([H])C1(CCC1)C=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287977
- PubChem Substance
- 99444053
- ChemSpider
- 4450228
- ZINC
- ZINC000033821260
- PDBe Ligand
- CPX
- PDB Entries
- 1rtl
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 0.352 mg/mL ALOGPS logP 1.77 ALOGPS logP 1.46 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 14.66 Chemaxon pKa (Strongest Basic) -0.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 107.61 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 119.3 m3·mol-1 Chemaxon Polarizability 49.2 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9762 Blood Brain Barrier - 0.6402 Caco-2 permeable - 0.6438 P-glycoprotein substrate Substrate 0.7033 P-glycoprotein inhibitor I Non-inhibitor 0.5695 P-glycoprotein inhibitor II Non-inhibitor 0.8013 Renal organic cation transporter Non-inhibitor 0.8965 CYP450 2C9 substrate Non-substrate 0.7374 CYP450 2D6 substrate Non-substrate 0.8058 CYP450 3A4 substrate Substrate 0.5305 CYP450 1A2 substrate Non-inhibitor 0.8754 CYP450 2C9 inhibitor Non-inhibitor 0.7835 CYP450 2D6 inhibitor Non-inhibitor 0.9138 CYP450 2C19 inhibitor Non-inhibitor 0.6708 CYP450 3A4 inhibitor Non-inhibitor 0.815 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8792 Ames test Non AMES toxic 0.6336 Carcinogenicity Non-carcinogens 0.85 Biodegradation Ready biodegradable 0.6499 Rat acute toxicity 2.3639 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9877 hERG inhibition (predictor II) Non-inhibitor 0.7919
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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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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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
- P26664
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327198.77 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]
- Kind
- Protein
- Organism
- Hepatitis C Virus
- Pharmacological action
- Unknown
- General Function
- Serine-type peptidase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q91RS4
- Uniprot Name
- NS3 protease
- Molecular Weight
- 19113.77 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 21:23 / Updated at June 12, 2020 16:52