NAV

Inhibitor BEA409

Identification

Generic Name
Inhibitor BEA409
DrugBank Accession Number
DB04547
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 778.977
Monoisotopic: 778.307005976
Chemical Formula
C40H50N4O8S2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 / Benzylethers / Monosaccharides / N-acyl amines / Thiophenes / Heteroaromatic compounds / 1,2-diols / Secondary carboxylic acid amides / Secondary alcohols
show 6 more
Substituents
1,2-diol / Alcohol / Alpha-amino acid amide / Aromatic heteromonocyclic compound / Benzenoid / Benzylether / Carbonyl group / Carboxamide group / Dialkyl ether / Ether
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AJZAPEZJWWQJHC-UWNKZCSISA-N
InChI
InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
IUPAC Name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis({[4-(thiophen-3-yl)phenyl]methoxy})hexanediamide
SMILES
CNC(=O)[C@@H](NC(=O)[C@H](OCC1=CC=C(C=C1)C1=CSC=C1)[C@H](O)[C@@H](O)[C@@H](OCC1=CC=C(C=C1)C1=CSC=C1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C

References

General References
Not Available
PubChem Compound
445307
PubChem Substance
46507806
ChemSpider
392982
BindingDB
848
ChEMBL
CHEMBL127214
ZINC
ZINC000095548316
PDBe Ligand
BEE
PDB Entries
1ec1

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 Solubility0.000848 mg/mLALOGPS
logP4.33ALOGPS
logP4.04Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)11.61Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area175.32 Å2Chemaxon
Rotatable Bond Count19Chemaxon
Refractivity207.37 m3·mol-1Chemaxon
Polarizability85.52 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5227
Blood Brain Barrier-0.9343
Caco-2 permeable-0.6987
P-glycoprotein substrateSubstrate0.6477
P-glycoprotein inhibitor INon-inhibitor0.5513
P-glycoprotein inhibitor IIInhibitor0.712
Renal organic cation transporterNon-inhibitor0.9126
CYP450 2C9 substrateNon-substrate0.7193
CYP450 2D6 substrateNon-substrate0.8016
CYP450 3A4 substrateNon-substrate0.5097
CYP450 1A2 substrateNon-inhibitor0.7698
CYP450 2C9 inhibitorNon-inhibitor0.5939
CYP450 2D6 inhibitorNon-inhibitor0.8189
CYP450 2C19 inhibitorNon-inhibitor0.5856
CYP450 3A4 inhibitorInhibitor0.7936
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7528
Ames testNon AMES toxic0.7094
CarcinogenicityNon-carcinogens0.8079
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3226 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9987
hERG inhibition (predictor II)Non-inhibitor0.6301
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/MSsplash10-00di-3200053900-550bd044b2e9bae1692f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1100394800-bca2558a61bbdfeba0f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9301103200-0b19cdcf5d1a665f246e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-3200109200-d74f5b2437ff9a3a8666
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-4902104000-fa4a4a81b332ee05682b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2906304200-537fb953ccecab7a2d13
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-247.33159
predicted
DeepCCS 1.0 (2019)
[M+H]+249.1565
predicted
DeepCCS 1.0 (2019)
[M+Na]+254.87236
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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