NAV

Inhibitor BEA388

Identification

Generic Name
Inhibitor BEA388
DrugBank Accession Number
DB04255
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 633.7312
Monoisotopic: 633.305015367
Chemical Formula
C35H43N3O8
Synonyms
  • [5-(2-hydroxy-indan-1-ylcarbamoyl)-3,4-dihydroxy-2,5-[dibenzyl-oxy]-pentanoyl]-valinyl-amido-methane
External IDs
  • Inhibitor BEA388
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Pharmacology

Indication

Not Available

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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
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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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
Valine and derivatives / Alpha amino acid amides / Indanes / Benzylethers / N-acyl amines / Monosaccharides / Secondary carboxylic acid amides / Secondary alcohols / Dialkyl ethers / Organopnictogen compounds
show 4 more
Substituents
Alcohol / Alpha-amino acid amide / Aromatic homopolycyclic compound / Benzenoid / Benzylether / Carbonyl group / Carboxamide group / Dialkyl ether / Ether / Fatty acyl
show 16 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
VZNNJZGVQVNHCM-CDNLURBZSA-N
InChI
InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1
IUPAC Name
(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide
SMILES
CNC(=O)[C@@H](NC(=O)[C@H](OCC1=CC=CC=C1)[C@H](O)[C@@H](O)[C@@H](OCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12)C(C)C

References

General References
Not Available
PubChem Compound
445305
PubChem Substance
46505264
ChemSpider
392980
BindingDB
12216
ChEMBL
CHEMBL573887
ZINC
ZINC000024495650
PDBe Ligand
BEC
PDB Entries
1ebz

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 Solubility0.0656 mg/mLALOGPS
logP1.68ALOGPS
logP2.02Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)11.75Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area166.45 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity170.15 m3·mol-1Chemaxon
Polarizability67.86 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5249
Blood Brain Barrier-0.9834
Caco-2 permeable-0.8019
P-glycoprotein substrateSubstrate0.7094
P-glycoprotein inhibitor INon-inhibitor0.5261
P-glycoprotein inhibitor IINon-inhibitor0.7421
Renal organic cation transporterNon-inhibitor0.9479
CYP450 2C9 substrateNon-substrate0.7484
CYP450 2D6 substrateNon-substrate0.8333
CYP450 3A4 substrateSubstrate0.5846
CYP450 1A2 substrateNon-inhibitor0.5873
CYP450 2C9 inhibitorNon-inhibitor0.7971
CYP450 2D6 inhibitorNon-inhibitor0.9326
CYP450 2C19 inhibitorNon-inhibitor0.8014
CYP450 3A4 inhibitorNon-inhibitor0.7498
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7358
Ames testNon AMES toxic0.7842
CarcinogenicityNon-carcinogens0.9251
BiodegradationNot ready biodegradable0.9871
Rat acute toxicity2.2983 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9953
hERG inhibition (predictor II)Non-inhibitor0.6091
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/MSsplash10-004i-4701689000-68b39918bb1741d35884
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0101921000-40aefb8a3c0d52691062
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9200131000-98d3359601e8ad31ea8a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-5329561000-5ca0bb54661bd56503a1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9422031000-dade05ee6b47177fa0e4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-066r-4639200000-80edd4550a8dc70c2db7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-230.16296
predicted
DeepCCS 1.0 (2019)
[M+H]+232.05838
predicted
DeepCCS 1.0 (2019)
[M+Na]+237.83693
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-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
  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 at June 13, 2005 13:24 / Updated at June 12, 2020 16:52