N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol]

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
Thumb
Weight
Average: 688.7137
Monoisotopic: 688.259622612
Chemical Formula
C38H38F2N2O8
Synonyms
  • Inhibitor BEA403

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
Medicalerrors
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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
PubChem Compound
445306
PubChem Substance
46504460
ChemSpider
392981
BindingDB
359
ZINC
ZINC000024495662
PDBe Ligand
BED
PDB Entries
1ec0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0282 mg/mLALOGPS
logP2.72ALOGPS
logP3.15ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.6ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area157.58 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity177.85 m3·mol-1ChemAxon
Polarizability70.01 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.61
Blood Brain Barrier+0.5242
Caco-2 permeable-0.7241
P-glycoprotein substrateSubstrate0.5099
P-glycoprotein inhibitor INon-inhibitor0.6352
P-glycoprotein inhibitor IINon-inhibitor0.8041
Renal organic cation transporterNon-inhibitor0.9337
CYP450 2C9 substrateNon-substrate0.7959
CYP450 2D6 substrateNon-substrate0.8222
CYP450 3A4 substrateNon-substrate0.5712
CYP450 1A2 substrateNon-inhibitor0.5166
CYP450 2C9 inhibitorNon-inhibitor0.736
CYP450 2D6 inhibitorNon-inhibitor0.9065
CYP450 2C19 inhibitorNon-inhibitor0.7066
CYP450 3A4 inhibitorNon-inhibitor0.7797
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5933
Ames testNon AMES toxic0.7321
CarcinogenicityNon-carcinogens0.9088
BiodegradationNot ready biodegradable0.9935
Rat acute toxicity2.4158 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9948
hERG inhibition (predictor II)Inhibitor0.5371
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

Targets

Drugtargets
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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created on June 13, 2005 13:24 / Updated on August 01, 2020 13:44