Identification

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Name
JE-2147
Accession Number
DB02668  (EXPT01956)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
AG 1776 / AG1776 / JE-2147 / KNI-764
Categories
UNII
Not Available
CAS number
186538-00-1
Weight
Average: 575.718
Monoisotopic: 575.245391999
Chemical Formula
C32H37N3O5S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-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
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

References

General References
Not Available
External Links
PubChem Compound
446837
PubChem Substance
46505450
ChemSpider
394090
BindingDB
580
ChEMBL
CHEMBL300891
HET
JE2
PDB Entries
1kzk / 1msm / 1msn / 2anl

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00205 mg/mLALOGPS
logP3.64ALOGPS
logP4.23ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.97 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity161.34 m3·mol-1ChemAxon
Polarizability61.59 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5269
Blood Brain Barrier-0.987
Caco-2 permeable-0.6822
P-glycoprotein substrateSubstrate0.8538
P-glycoprotein inhibitor INon-inhibitor0.8073
P-glycoprotein inhibitor IINon-inhibitor0.834
Renal organic cation transporterNon-inhibitor0.8806
CYP450 2C9 substrateNon-substrate0.7454
CYP450 2D6 substrateNon-substrate0.7546
CYP450 3A4 substrateSubstrate0.6094
CYP450 1A2 substrateNon-inhibitor0.8558
CYP450 2C9 inhibitorNon-inhibitor0.6193
CYP450 2D6 inhibitorNon-inhibitor0.7442
CYP450 2C19 inhibitorNon-inhibitor0.5188
CYP450 3A4 inhibitorInhibitor0.9249
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5771
Ames testNon AMES toxic0.7526
CarcinogenicityNon-carcinogens0.752
BiodegradationNot ready biodegradable0.9902
Rat acute toxicity2.5002 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9989
hERG inhibition (predictor II)Inhibitor0.5908
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Hybrid peptide / Beta amino acid or derivatives / Alpha-amino acid or derivatives / Amphetamine or derivatives / Benzamide / O-toluamide / Toluamide / Benzoic acid or derivatives / O-cresol / Benzoyl
show 28 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
thiazolidinecarboxamide (CHEBI:43527)

Targets

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
  1. 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]
  2. 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 07:24 / Updated on February 06, 2020 11:33