N,N-[2,5-O-[Dibenzyl]-glucaryl]-DI-[isoleucyl-amido-methane]
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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
- Weight
- Average: 642.7828
Monoisotopic: 642.362864596 - Chemical Formula
- C34H50N4O8
- Synonyms
- Inhibitor Bea322
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not 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
- 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
- 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
- External Links
- PubChem Compound
- 445303
- PubChem Substance
- 46506196
- ChemSpider
- 392978
- ZINC
- ZINC000024495494
- PDBe Ligand
- BEI
- PDB Entries
- 1ebw
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 logP 2.07 Chemaxon pKa (Strongest Acidic) 11.69 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 175.32 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 172.09 m3·mol-1 Chemaxon Polarizability 70.1 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5955 Blood Brain Barrier - 0.8306 Caco-2 permeable - 0.7157 P-glycoprotein substrate Substrate 0.6637 P-glycoprotein inhibitor I Inhibitor 0.535 P-glycoprotein inhibitor II Inhibitor 0.5722 Renal organic cation transporter Non-inhibitor 0.9364 CYP450 2C9 substrate Non-substrate 0.8194 CYP450 2D6 substrate Non-substrate 0.8217 CYP450 3A4 substrate Non-substrate 0.5589 CYP450 1A2 substrate Non-inhibitor 0.7224 CYP450 2C9 inhibitor Non-inhibitor 0.6519 CYP450 2D6 inhibitor Non-inhibitor 0.7813 CYP450 2C19 inhibitor Non-inhibitor 0.6338 CYP450 3A4 inhibitor Inhibitor 0.5408 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6405 Ames test Non AMES toxic 0.7588 Carcinogenicity Non-carcinogens 0.8382 Biodegradation Not ready biodegradable 0.9766 Rat acute toxicity 2.2411 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9959 hERG inhibition (predictor II) Non-inhibitor 0.7841
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 228.77705 predictedDeepCCS 1.0 (2019) [M+H]+ 230.50078 predictedDeepCCS 1.0 (2019) [M+Na]+ 236.82973 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52