N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine]
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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
- Weight
- Average: 768.8977
Monoisotopic: 768.38466267 - Chemical Formula
- C42H52N6O8
- Synonyms
- Inhibitor MSA367
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 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
- External Links
- PDB Entries
- 1ec3
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 Water Solubility 0.018 mg/mL ALOGPS logP 3.39 ALOGPS logP 2.36 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 11.55 Chemaxon pKa (Strongest Basic) 4.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 201.1 Å2 Chemaxon Rotatable Bond Count 21 Chemaxon Refractivity 206.76 m3·mol-1 Chemaxon Polarizability 83 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.662 Blood Brain Barrier - 0.9036 Caco-2 permeable - 0.7326 P-glycoprotein substrate Substrate 0.7489 P-glycoprotein inhibitor I Non-inhibitor 0.6417 P-glycoprotein inhibitor II Non-inhibitor 0.8593 Renal organic cation transporter Non-inhibitor 0.865 CYP450 2C9 substrate Non-substrate 0.8208 CYP450 2D6 substrate Non-substrate 0.7943 CYP450 3A4 substrate Non-substrate 0.5067 CYP450 1A2 substrate Non-inhibitor 0.8173 CYP450 2C9 inhibitor Non-inhibitor 0.8152 CYP450 2D6 inhibitor Non-inhibitor 0.8873 CYP450 2C19 inhibitor Non-inhibitor 0.8224 CYP450 3A4 inhibitor Non-inhibitor 0.5624 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6801 Ames test Non AMES toxic 0.7986 Carcinogenicity Non-carcinogens 0.834 Biodegradation Not ready biodegradable 0.992 Rat acute toxicity 2.1902 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9937 hERG inhibition (predictor II) Non-inhibitor 0.6436
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 245.83092 predictedDeepCCS 1.0 (2019) [M+H]+ 247.55464 predictedDeepCCS 1.0 (2019) [M+Na]+ 253.88359 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