JE-2147
Identification
- Name
- JE-2147
- Accession Number
- DB02668
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 575.718
Monoisotopic: 575.245391999 - Chemical Formula
- C32H37N3O5S
- Synonyms
- Not Available
- External IDs
- AG 1776
- AG1776
- JE-2147
- KNI-764
Pharmacology
- Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset
- Indication
- Not Available
- Contraindications & Blackbox Warnings
- Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available HIV-1 - 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
- Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data
- Toxicity
- Not Available
- Affected organisms
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Peptidomimetics
- Sub Class
- Hybrid peptides
- Direct Parent
- Hybrid peptides
- Alternative Parents
- Beta amino acids and derivatives / Alpha amino acids and derivatives / Amphetamines and derivatives / o-Toluamides / Benzamides / Ortho cresols / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Monosaccharides show 12 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alcohol / Alpha-amino acid or derivatives / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives show 28 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- thiazolidinecarboxamide (CHEBI:43527)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 186538-00-1
- InChI Key
- CUFQBQOBLVLKRF-RZDMPUFOSA-N
- InChI
- InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
- IUPAC Name
- (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
- SMILES
- CC1=CC=CC=C1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC(O)=C1C
References
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 0.00205 mg/mL ALOGPS logP 3.64 ALOGPS logP 4.23 ChemAxon logS -5.4 ALOGPS pKa (Strongest Acidic) 9.28 ChemAxon pKa (Strongest Basic) -0.97 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 118.97 Å2 ChemAxon Rotatable Bond Count 9 ChemAxon Refractivity 161.34 m3·mol-1 ChemAxon Polarizability 61.59 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 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 - 0.5269 Blood Brain Barrier - 0.987 Caco-2 permeable - 0.6822 P-glycoprotein substrate Substrate 0.8538 P-glycoprotein inhibitor I Non-inhibitor 0.8073 P-glycoprotein inhibitor II Non-inhibitor 0.834 Renal organic cation transporter Non-inhibitor 0.8806 CYP450 2C9 substrate Non-substrate 0.7454 CYP450 2D6 substrate Non-substrate 0.7546 CYP450 3A4 substrate Substrate 0.6094 CYP450 1A2 substrate Non-inhibitor 0.8558 CYP450 2C9 inhibitor Non-inhibitor 0.6193 CYP450 2D6 inhibitor Non-inhibitor 0.7442 CYP450 2C19 inhibitor Non-inhibitor 0.5188 CYP450 3A4 inhibitor Inhibitor 0.9249 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5771 Ames test Non AMES toxic 0.7526 Carcinogenicity Non-carcinogens 0.752 Biodegradation Not ready biodegradable 0.9902 Rat acute toxicity 2.5002 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9989 hERG inhibition (predictor II) Inhibitor 0.5908
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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- Kind
- Protein
- Organism
- HIV-1
- 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
- P03369
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162014.15 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 13:24 / Updated on August 01, 2020 13:45