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(3S)-Tetrahydro-3-furanyl {(2S,3S)-4-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxo-2-pyrrolidinyl]-3-hydroxy-1-phenyl-2-butanyl}carbamate

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Identification

Generic Name
(3S)-Tetrahydro-3-furanyl {(2S,3S)-4-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxo-2-pyrrolidinyl]-3-hydroxy-1-phenyl-2-butanyl}carbamate
DrugBank Accession Number
DB01824
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 629.7425
Monoisotopic: 629.310100745
Chemical Formula
C36H43N3O7
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
UGag-Pol polyproteinNot 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
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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
BYWKHOXUUACYRY-RJAVELRTSA-N
InChI
InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1
IUPAC Name
(3S)-oxolan-3-yl N-{4-[(2S,4R)-4-[(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
SMILES
[H]N([H])[C@@]([H])(O)O[C@]1([H])CC2=CC=CC=C2[C@]1([H])[C@]1([H])CN([H])[C@@](CC2=CC=CC=C2)(CC([H])(O)C([H])(CC2=CC=CC=C2)N([H])C(=O)O[C@@]2([H])CCOC2)C1=O

References

General References
Not Available
PubChem Compound
49866494
PubChem Substance
46508270
ChemSpider
25057796
PDBe Ligand
3NH
PDB Entries
1npa

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
PropertyValueSource
Water Solubility0.00753 mg/mLALOGPS
logP1.63ALOGPS
logP3.92Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.4Chemaxon
pKa (Strongest Basic)7.78Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area152.37 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity171.92 m3·mol-1Chemaxon
Polarizability67.9 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9295
Blood Brain Barrier-0.5871
Caco-2 permeable-0.7412
P-glycoprotein substrateSubstrate0.8431
P-glycoprotein inhibitor INon-inhibitor0.8359
P-glycoprotein inhibitor IINon-inhibitor0.8657
Renal organic cation transporterNon-inhibitor0.8671
CYP450 2C9 substrateNon-substrate0.8131
CYP450 2D6 substrateNon-substrate0.7375
CYP450 3A4 substrateNon-substrate0.5136
CYP450 1A2 substrateNon-inhibitor0.8051
CYP450 2C9 inhibitorNon-inhibitor0.8787
CYP450 2D6 inhibitorNon-inhibitor0.8613
CYP450 2C19 inhibitorNon-inhibitor0.7922
CYP450 3A4 inhibitorNon-inhibitor0.9061
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9237
Ames testNon AMES toxic0.5626
CarcinogenicityNon-carcinogens0.9254
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6637 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9707
hERG inhibition (predictor II)Inhibitor0.7188
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/MSsplash10-014i-0000191000-73ec20e3a8fefabec16d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mn-3000942000-d7406930e7f9f0066d3d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-3103395000-7a726a9cacb61365c104
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-6000791000-6591fb99337e613c1290
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zgr-5109623000-ee502aad86408a134684
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0170-4936741000-f2f973a637fbf6434e26
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-220.1045
predicted
DeepCCS 1.0 (2019)
[M+H]+221.99992
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.98946
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Gag-Pol polyprotein Mediates, with Gag polyprotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
Specific Function
aspartic-type endopeptidase activity
Gene Name
gag-pol
Uniprot ID
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 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 June 12, 2020 16:52