NAV

N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine]

Identification

Generic Name
N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine]
DrugBank Accession Number
DB03803
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 768.8977
Monoisotopic: 768.38466267
Chemical Formula
C42H52N6O8
Synonyms
  • Inhibitor MSA367
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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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl 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-acyl-alpha amino acids and derivatives
Alternative Parents
Valine and derivatives / Alpha amino acid amides / Benzylethers / Pyridines and derivatives / N-acyl amines / Monosaccharides / Heteroaromatic compounds / Secondary carboxylic acid amides / Secondary alcohols / 1,2-diols
show 7 more
Substituents
1,2-diol / Alcohol / Alpha-amino acid amide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzylether / Carbonyl group / Carboxamide group / Dialkyl ether
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SVFLQOLSPWURCD-CXPJILFNSA-N
InChI
InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
IUPAC Name
(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-{[(pyridin-2-yl)methyl]carbamoyl}propyl]hexanediamide
SMILES
CC(C)[C@H](NC(=O)[C@H](OCC1=CC=CC=C1)[C@H](O)[C@@H](O)[C@@H](OCC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)NCC1=NC=CC=C1)C(=O)NCC1=CC=CC=N1

References

General References
Not Available
PubChem Compound
445309
PubChem Substance
46506501
ChemSpider
392984
BindingDB
12222
ZINC
ZINC000096210382
PDBe Ligand
MS3
PDB Entries
1ec3

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 Solubility0.018 mg/mLALOGPS
logP3.39ALOGPS
logP2.36Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.55Chemaxon
pKa (Strongest Basic)4.44Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area201.1 Å2Chemaxon
Rotatable Bond Count21Chemaxon
Refractivity206.76 m3·mol-1Chemaxon
Polarizability83 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.662
Blood Brain Barrier-0.9036
Caco-2 permeable-0.7326
P-glycoprotein substrateSubstrate0.7489
P-glycoprotein inhibitor INon-inhibitor0.6417
P-glycoprotein inhibitor IINon-inhibitor0.8593
Renal organic cation transporterNon-inhibitor0.865
CYP450 2C9 substrateNon-substrate0.8208
CYP450 2D6 substrateNon-substrate0.7943
CYP450 3A4 substrateNon-substrate0.5067
CYP450 1A2 substrateNon-inhibitor0.8173
CYP450 2C9 inhibitorNon-inhibitor0.8152
CYP450 2D6 inhibitorNon-inhibitor0.8873
CYP450 2C19 inhibitorNon-inhibitor0.8224
CYP450 3A4 inhibitorNon-inhibitor0.5624
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6801
Ames testNon AMES toxic0.7986
CarcinogenicityNon-carcinogens0.834
BiodegradationNot ready biodegradable0.992
Rat acute toxicity2.1902 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9937
hERG inhibition (predictor II)Non-inhibitor0.6436
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/MSsplash10-0a4i-2500189000-7365e73ccd8b613518a1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000091000-fdb5629ccbb23f7cb627
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06vi-1230190000-73e87cdaa2305ac52c03
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pdl-4910062000-778d87bd26d5a68b18e3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1911130000-c7bc42a56c8c357acefc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-9520125000-cc56be837117c4703c59
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-245.83092
predicted
DeepCCS 1.0 (2019)
[M+H]+247.55464
predicted
DeepCCS 1.0 (2019)
[M+Na]+253.88359
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