NAV

N,N-[2,5-O-[Dibenzyl]-glucaryl]-DI-[isoleucyl-amido-methane]

Identification

Generic Name
N,N-[2,5-O-[Dibenzyl]-glucaryl]-DI-[isoleucyl-amido-methane]
DrugBank Accession Number
DB03908
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 642.7828
Monoisotopic: 642.362864596
Chemical Formula
C34H50N4O8
Synonyms
  • Inhibitor Bea322
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Pharmacology

Indication

Not Available

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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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
Isoleucine and derivatives
Alternative Parents
N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Benzylethers / N-acyl amines / Monosaccharides / Secondary carboxylic acid amides / Secondary alcohols / 1,2-diols / Dialkyl ethers / Organopnictogen compounds
show 4 more
Substituents
1,2-diol / Alcohol / Alpha-amino acid amide / Aromatic homomonocyclic compound / Benzenoid / Benzylether / Carbonyl group / Carboxamide group / Dialkyl ether / Ether
show 16 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GLKONBHDVMFJNJ-XAOMMOPXSA-N
InChI
InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22-,25-,26-,27+,28+,29+,30+/m0/s1
IUPAC Name
(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis[(1S,2S)-2-methyl-1-(methylcarbamoyl)butyl]hexanediamide
SMILES
[H]N(C)C(=O)[C@@H](N([H])C(=O)[C@H](OCC1=CC=CC=C1)[C@H](O)[C@@H](O)[C@@H](OCC1=CC=CC=C1)C(=O)N([H])[C@@H]([C@@H](C)CC)C(=O)N([H])C)[C@@H](C)CC

References

General References
Not Available
PubChem Compound
445303
PubChem Substance
46506196
ChemSpider
392978
ZINC
ZINC000024495494
PDBe Ligand
BEI
PDB Entries
1ebw

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
logP2.07Chemaxon
pKa (Strongest Acidic)11.69Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area175.32 Å2Chemaxon
Rotatable Bond Count19Chemaxon
Refractivity172.09 m3·mol-1Chemaxon
Polarizability70.1 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5955
Blood Brain Barrier-0.8306
Caco-2 permeable-0.7157
P-glycoprotein substrateSubstrate0.6637
P-glycoprotein inhibitor IInhibitor0.535
P-glycoprotein inhibitor IIInhibitor0.5722
Renal organic cation transporterNon-inhibitor0.9364
CYP450 2C9 substrateNon-substrate0.8194
CYP450 2D6 substrateNon-substrate0.8217
CYP450 3A4 substrateNon-substrate0.5589
CYP450 1A2 substrateNon-inhibitor0.7224
CYP450 2C9 inhibitorNon-inhibitor0.6519
CYP450 2D6 inhibitorNon-inhibitor0.7813
CYP450 2C19 inhibitorNon-inhibitor0.6338
CYP450 3A4 inhibitorInhibitor0.5408
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6405
Ames testNon AMES toxic0.7588
CarcinogenicityNon-carcinogens0.8382
BiodegradationNot ready biodegradable0.9766
Rat acute toxicity2.2411 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9959
hERG inhibition (predictor II)Non-inhibitor0.7841
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/MSsplash10-03fu-5701779000-55a488340d4f85d766a9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0100921000-2f89312c51c50a0456af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-5001790000-1488def6f708ddd1d1bf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-2221931000-fece6f63f559e5ca70a3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-7468910000-88608357080f350c9030
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-9222220000-51c177a114655dc4713e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-228.77705
predicted
DeepCCS 1.0 (2019)
[M+H]+230.50078
predicted
DeepCCS 1.0 (2019)
[M+Na]+236.82973
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
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