2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide]
Star0
Identification
- Generic Name
- 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide]
- DrugBank Accession Number
- DB04190
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 636.7334
Monoisotopic: 636.283551644 - Chemical Formula
- C38H40N2O7
- Synonyms
- Not Available
- External IDs
- Inhibitor BEA425
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 / N-acyl amines / Monosaccharides / Secondary carboxylic acid amides / Secondary alcohols / Dialkyl ethers / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alcohol / Aromatic homopolycyclic compound / Benzylether / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Ether / Fatty acyl / Fatty amide show 13 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
- AHAVBKNGKPWROK-UMFPTGFGSA-N
- InChI
- InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1
- IUPAC Name
- (2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
- SMILES
- O[C@H](C[C@@H](OCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12)[C@@H](OCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PDB Entries
- 1d4i
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 0.00662 mg/mL ALOGPS logP 2.89 ALOGPS logP 3.56 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 11.99 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 137.35 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 176.32 m3·mol-1 Chemaxon Polarizability 68.92 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 + 0.6381 Blood Brain Barrier - 0.7787 Caco-2 permeable - 0.8119 P-glycoprotein substrate Substrate 0.5468 P-glycoprotein inhibitor I Non-inhibitor 0.6436 P-glycoprotein inhibitor II Non-inhibitor 0.6704 Renal organic cation transporter Non-inhibitor 0.9245 CYP450 2C9 substrate Non-substrate 0.7717 CYP450 2D6 substrate Non-substrate 0.8215 CYP450 3A4 substrate Non-substrate 0.5591 CYP450 1A2 substrate Non-inhibitor 0.5662 CYP450 2C9 inhibitor Non-inhibitor 0.8816 CYP450 2D6 inhibitor Non-inhibitor 0.9334 CYP450 2C19 inhibitor Non-inhibitor 0.7443 CYP450 3A4 inhibitor Non-inhibitor 0.8318 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8382 Ames test Non AMES toxic 0.691 Carcinogenicity Non-carcinogens 0.9394 Biodegradation Not ready biodegradable 0.9247 Rat acute toxicity 2.2610 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9876 hERG inhibition (predictor II) Inhibitor 0.5556
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.92506 predictedDeepCCS 1.0 (2019) [M+H]+ 222.82048 predictedDeepCCS 1.0 (2019) [M+Na]+ 228.93028 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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