Inhibitor BEA409
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Identification
- Generic Name
- Inhibitor BEA409
- DrugBank Accession Number
- DB04547
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 778.977
Monoisotopic: 778.307005976 - Chemical Formula
- C40H50N4O8S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 445307
- PubChem Substance
- 46507806
- ChemSpider
- 392982
- BindingDB
- 848
- ChEMBL
- CHEMBL127214
- ZINC
- ZINC000095548316
- PDBe Ligand
- BEE
- PDB Entries
- 1ec1
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 0.000848 mg/mL ALOGPS logP 4.33 ALOGPS logP 4.04 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 11.61 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 175.32 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 207.37 m3·mol-1 Chemaxon Polarizability 85.52 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 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 + 0.5227 Blood Brain Barrier - 0.9343 Caco-2 permeable - 0.6987 P-glycoprotein substrate Substrate 0.6477 P-glycoprotein inhibitor I Non-inhibitor 0.5513 P-glycoprotein inhibitor II Inhibitor 0.712 Renal organic cation transporter Non-inhibitor 0.9126 CYP450 2C9 substrate Non-substrate 0.7193 CYP450 2D6 substrate Non-substrate 0.8016 CYP450 3A4 substrate Non-substrate 0.5097 CYP450 1A2 substrate Non-inhibitor 0.7698 CYP450 2C9 inhibitor Non-inhibitor 0.5939 CYP450 2D6 inhibitor Non-inhibitor 0.8189 CYP450 2C19 inhibitor Non-inhibitor 0.5856 CYP450 3A4 inhibitor Inhibitor 0.7936 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7528 Ames test Non AMES toxic 0.7094 Carcinogenicity Non-carcinogens 0.8079 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3226 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9987 hERG inhibition (predictor II) Non-inhibitor 0.6301
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 247.33159 predictedDeepCCS 1.0 (2019) [M+H]+ 249.1565 predictedDeepCCS 1.0 (2019) [M+Na]+ 254.87236 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52