N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL]
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Identification
- Generic Name
- N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL]
- DrugBank Accession Number
- DB01887
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 620.6894
Monoisotopic: 620.273380888 - Chemical Formula
- C34H40N2O9
- Synonyms
- Inhibitor BEA369
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available 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 pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Pentoses
- Alternative Parents
- Indanes / Benzylethers / N-acyl amines / Tetrahydrofurans / Secondary carboxylic acid amides / Secondary alcohols / Oxacyclic compounds / Dialkyl ethers / Primary alcohols / Organopnictogen compounds show 4 more
- Substituents
- Alcohol / Aromatic heteropolycyclic compound / Benzenoid / Benzylether / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Ether / Fatty acyl show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HLBCBFBFJWGTFR-QKXNMUHCSA-N
- InChI
- InChI=1S/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/t24-,25-,27+,28-,29+,30+,31+,32+/m0/s1
- IUPAC Name
- (2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]hexanediamide
- SMILES
- [H]N([C@@H]1CO[C@H](CO)C1)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]1[C@H](O)CC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PDB Entries
- 1wbk
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 0.148 mg/mL ALOGPS logP 0.72 ALOGPS logP 0.94 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 12.09 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 166.81 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 163.43 m3·mol-1 Chemaxon Polarizability 66.28 Å3 Chemaxon Number of Rings 5 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 + 0.6996 Blood Brain Barrier - 0.8397 Caco-2 permeable - 0.8159 P-glycoprotein substrate Substrate 0.6247 P-glycoprotein inhibitor I Non-inhibitor 0.7791 P-glycoprotein inhibitor II Non-inhibitor 0.5861 Renal organic cation transporter Non-inhibitor 0.8807 CYP450 2C9 substrate Non-substrate 0.7107 CYP450 2D6 substrate Non-substrate 0.7944 CYP450 3A4 substrate Non-substrate 0.5287 CYP450 1A2 substrate Non-inhibitor 0.8374 CYP450 2C9 inhibitor Non-inhibitor 0.902 CYP450 2D6 inhibitor Non-inhibitor 0.9401 CYP450 2C19 inhibitor Non-inhibitor 0.8404 CYP450 3A4 inhibitor Non-inhibitor 0.8698 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7494 Ames test Non AMES toxic 0.514 Carcinogenicity Non-carcinogens 0.9262 Biodegradation Not ready biodegradable 0.8205 Rat acute toxicity 2.2697 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9744 hERG inhibition (predictor II) Inhibitor 0.5984
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 226.55019 predictedDeepCCS 1.0 (2019) [M+H]+ 228.4456 predictedDeepCCS 1.0 (2019) [M+Na]+ 234.2241 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
- P12499
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 161898.155 Da
References
2. 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