N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol]
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Identification
- Generic Name
- N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol]
- DrugBank Accession Number
- DB02629
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 688.7137
Monoisotopic: 688.259622612 - Chemical Formula
- C38H38F2N2O8
- Synonyms
- Inhibitor BEA403
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 indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Indanes
- Sub Class
- Not Available
- Direct Parent
- Indanes
- Alternative Parents
- Benzylethers / Fluorobenzenes / N-acyl amines / Monosaccharides / Aryl fluorides / Secondary carboxylic acid amides / Secondary alcohols / Dialkyl ethers / Organopnictogen compounds / Organonitrogen compounds show 4 more
- Substituents
- Alcohol / Aromatic homopolycyclic compound / Aryl fluoride / Aryl halide / Benzylether / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Ether show 19 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LYHLPPXMBKMSSZ-JQFCFGFHSA-N
- InChI
- InChI=1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
- IUPAC Name
- (2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
- SMILES
- O[C@H]([C@@H](O)[C@@H](OCC1=C(F)C=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12)[C@@H](OCC1=CC=CC=C1F)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PDB Entries
- 1ec0
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 0.0282 mg/mL ALOGPS logP 2.72 ALOGPS logP 3.15 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 11.6 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 157.58 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 177.85 m3·mol-1 Chemaxon Polarizability 70.01 Å3 Chemaxon Number of Rings 6 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 + 0.61 Blood Brain Barrier + 0.5242 Caco-2 permeable - 0.7241 P-glycoprotein substrate Substrate 0.5099 P-glycoprotein inhibitor I Non-inhibitor 0.6352 P-glycoprotein inhibitor II Non-inhibitor 0.8041 Renal organic cation transporter Non-inhibitor 0.9337 CYP450 2C9 substrate Non-substrate 0.7959 CYP450 2D6 substrate Non-substrate 0.8222 CYP450 3A4 substrate Non-substrate 0.5712 CYP450 1A2 substrate Non-inhibitor 0.5166 CYP450 2C9 inhibitor Non-inhibitor 0.736 CYP450 2D6 inhibitor Non-inhibitor 0.9065 CYP450 2C19 inhibitor Non-inhibitor 0.7066 CYP450 3A4 inhibitor Non-inhibitor 0.7797 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5933 Ames test Non AMES toxic 0.7321 Carcinogenicity Non-carcinogens 0.9088 Biodegradation Not ready biodegradable 0.9935 Rat acute toxicity 2.4158 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9948 hERG inhibition (predictor II) Inhibitor 0.5371
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 222.08275 predictedDeepCCS 1.0 (2019) [M+H]+ 223.97816 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.00853 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 August 01, 2020 13:44