(2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
Star0
Identification
- Generic Name
- (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
- DrugBank Accession Number
- DB02704
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 648.7872
Monoisotopic: 648.31993715 - Chemical Formula
- C40H44N2O6
- Synonyms
- Diol-Based HIV-1 protease inhibitor 4
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
- N-acyl amines / Benzene and substituted derivatives / Secondary carboxylic acid amides / Secondary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alcohol / Aromatic homopolycyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty acyl / Fatty amide / Hydrocarbon derivative / Indane / Monocyclic benzene moiety
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GQKBYZPVKVXMJL-LAFNQVRVSA-N
- InChI
- InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1
- IUPAC Name
- (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
- SMILES
- O[C@@H]([C@H](O)[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2)[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PDB Entries
- 1wbm
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 0.00621 mg/mL ALOGPS logP 3.31 ALOGPS logP 4.69 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 12.5 Chemaxon pKa (Strongest Basic) -0.75 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 139.12 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 183.75 m3·mol-1 Chemaxon Polarizability 71.98 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 + 0.6358 Blood Brain Barrier - 0.5447 Caco-2 permeable - 0.7788 P-glycoprotein substrate Non-substrate 0.5643 P-glycoprotein inhibitor I Non-inhibitor 0.8211 P-glycoprotein inhibitor II Non-inhibitor 0.7599 Renal organic cation transporter Non-inhibitor 0.9474 CYP450 2C9 substrate Non-substrate 0.7028 CYP450 2D6 substrate Non-substrate 0.8392 CYP450 3A4 substrate Non-substrate 0.562 CYP450 1A2 substrate Non-inhibitor 0.7455 CYP450 2C9 inhibitor Non-inhibitor 0.9089 CYP450 2D6 inhibitor Non-inhibitor 0.935 CYP450 2C19 inhibitor Non-inhibitor 0.8788 CYP450 3A4 inhibitor Non-inhibitor 0.8865 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8499 Ames test Non AMES toxic 0.6944 Carcinogenicity Non-carcinogens 0.9579 Biodegradation Not ready biodegradable 0.7824 Rat acute toxicity 2.2307 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.987 hERG inhibition (predictor II) Non-inhibitor 0.6978
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 231.94771 predictedDeepCCS 1.0 (2019) [M+H]+ 233.67143 predictedDeepCCS 1.0 (2019) [M+Na]+ 240.15056 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 August 01, 2020 13:45