NAV

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

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
Similar Structures
Weight
Average: 600.688
Monoisotopic: 600.295927839
Chemical Formula
C31H41FN4O7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot AvailableHRV-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
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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
PubChem Compound
6323208
PubChem Substance
46505563
PDBe Ligand
AG7
PDB Entries
1cqq / 3qzq / 3qzr / 3r0f / 3ruo / 3sji / 3sjo / 4ght / 5hxf / 5wq2

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.04 mg/mLALOGPS
logP2.59ALOGPS
logP2.82Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.5Chemaxon
pKa (Strongest Basic)-0.56Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area156.7 Å2Chemaxon
Rotatable Bond Count17Chemaxon
Refractivity156.3 m3·mol-1Chemaxon
Polarizability62.27 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9942
Blood Brain Barrier-0.7388
Caco-2 permeable-0.6672
P-glycoprotein substrateSubstrate0.6677
P-glycoprotein inhibitor IInhibitor0.6219
P-glycoprotein inhibitor IINon-inhibitor0.7986
Renal organic cation transporterNon-inhibitor0.8737
CYP450 2C9 substrateNon-substrate0.9369
CYP450 2D6 substrateNon-substrate0.8041
CYP450 3A4 substrateSubstrate0.5744
CYP450 1A2 substrateNon-inhibitor0.7266
CYP450 2C9 inhibitorNon-inhibitor0.6923
CYP450 2D6 inhibitorNon-inhibitor0.8077
CYP450 2C19 inhibitorNon-inhibitor0.6031
CYP450 3A4 inhibitorNon-inhibitor0.6956
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.508
Ames testNon AMES toxic0.6239
CarcinogenicityNon-carcinogens0.7499
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6602 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9366
hERG inhibition (predictor II)Non-inhibitor0.5144
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-107i-0223964000-507511d975fbc847c200
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000960000-0c6f5951f096cd3556bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0080-1101390000-b53f9cbdd240017ed2fe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2113790000-56d66839baefd9b98324
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fc0-3511091000-ce1d8915211fd6718ed4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-7132590000-9eccb9c02ab1ad4c1d03
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Genome 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14