Ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate
Star0
Identification
- Generic Name
- Ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate
- DrugBank Accession Number
- DB02313
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 600.688
Monoisotopic: 600.295927839 - Chemical Formula
- C31H41FN4O7
- 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
- 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 UGenome polyprotein Not Available HRV-2 - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LMIUALQNZXJHOG-ROJPAJKQSA-N
- InChI
- InChI=1S/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22-,24+,28-/m0/s1
- IUPAC Name
- ethyl (4R)-4-[(2S,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
- SMILES
- [H]N([C@H](CCC(=O)OCC)C[C@@H]1CCN([H])C1=O)C(=O)[C@H](CC(=O)[C@@H](N([H])C(=O)C1=NOC(C)=C1)C(C)C)CC1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1cqq / 3qzq / 3qzr / 3r0f / 3ruo / 3sji / 3sjo / 4ght / 5hxf / 5wq2
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 0.04 mg/mL ALOGPS logP 2.59 ALOGPS logP 2.82 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 12.5 Chemaxon pKa (Strongest Basic) -0.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 156.7 Å2 Chemaxon Rotatable Bond Count 17 Chemaxon Refractivity 156.3 m3·mol-1 Chemaxon Polarizability 62.27 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9942 Blood Brain Barrier - 0.7388 Caco-2 permeable - 0.6672 P-glycoprotein substrate Substrate 0.6677 P-glycoprotein inhibitor I Inhibitor 0.6219 P-glycoprotein inhibitor II Non-inhibitor 0.7986 Renal organic cation transporter Non-inhibitor 0.8737 CYP450 2C9 substrate Non-substrate 0.9369 CYP450 2D6 substrate Non-substrate 0.8041 CYP450 3A4 substrate Substrate 0.5744 CYP450 1A2 substrate Non-inhibitor 0.7266 CYP450 2C9 inhibitor Non-inhibitor 0.6923 CYP450 2D6 inhibitor Non-inhibitor 0.8077 CYP450 2C19 inhibitor Non-inhibitor 0.6031 CYP450 3A4 inhibitor Non-inhibitor 0.6956 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.508 Ames test Non AMES toxic 0.6239 Carcinogenicity Non-carcinogens 0.7499 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6602 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9366 hERG inhibition (predictor II) Non-inhibitor 0.5144
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
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.
1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- HRV-2
- Pharmacological action
- Unknown
- General Function
- Structural molecule activity
- Specific Function
- Capsid protein VP1: Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3. The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and en...
- Gene Name
- Not Available
- Uniprot ID
- P04936
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 241975.505 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14