Inhibitor Bea428
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Identification
- Generic Name
- Inhibitor Bea428
- DrugBank Accession Number
- DB02683
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 768.8977
Monoisotopic: 768.38466267 - Chemical Formula
- C42H52N6O8
- 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 / Phenylpyridines / Alpha amino acid amides / Benzylethers / N-acyl amines / Monosaccharides / Heteroaromatic compounds / Secondary carboxylic acid amides / Secondary alcohols / 1,2-diols show 7 more
- Substituents
- 1,2-diol / 3-phenylpyridine / Alcohol / Alpha-amino acid amide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzylether / Carbonyl group / Carboxamide group show 21 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
- FOBRXMROTNVGST-CXPJILFNSA-N
- InChI
- InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
- IUPAC Name
- (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methyl-C-hydroxycarbonimidoyl)propyl]-2,5-bis({[4-(pyridin-3-yl)phenyl]methoxy})hexanediimidic acid
- SMILES
- [H][C@@](O)([C@@]([H])(O)[C@@]([H])(OCC1=CC=C(C=C1)C1=CN=CC=C1)C(O)=N[C@@]([H])(C(C)C)C(O)=NC)[C@@]([H])(OCC1=CC=C(C=C1)C1=CN=CC=C1)C(O)=N[C@@]([H])(C(C)C)C(O)=NC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445308
- PubChem Substance
- 46505774
- ChemSpider
- 392983
- BindingDB
- 851
- ChEMBL
- CHEMBL123850
- ZINC
- ZINC000095547578
- PDBe Ligand
- BEJ
- PDB Entries
- 1ec2
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 0.00922 mg/mL ALOGPS logP 3.8 ALOGPS logP -2.9 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) -4.3 Chemaxon pKa (Strongest Basic) 12.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 215.06 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 210.94 m3·mol-1 Chemaxon Polarizability 83.88 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 - 0.664 Blood Brain Barrier - 0.9005 Caco-2 permeable - 0.7002 P-glycoprotein substrate Substrate 0.6446 P-glycoprotein inhibitor I Non-inhibitor 0.6082 P-glycoprotein inhibitor II Non-inhibitor 0.6467 Renal organic cation transporter Non-inhibitor 0.9198 CYP450 2C9 substrate Non-substrate 0.8251 CYP450 2D6 substrate Non-substrate 0.8264 CYP450 3A4 substrate Substrate 0.5186 CYP450 1A2 substrate Non-inhibitor 0.7744 CYP450 2C9 inhibitor Non-inhibitor 0.7184 CYP450 2D6 inhibitor Non-inhibitor 0.8767 CYP450 2C19 inhibitor Non-inhibitor 0.7214 CYP450 3A4 inhibitor Inhibitor 0.5776 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6366 Ames test Non AMES toxic 0.773 Carcinogenicity Non-carcinogens 0.8722 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2772 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9976 hERG inhibition (predictor II) Non-inhibitor 0.6864
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 246.61485 predictedDeepCCS 1.0 (2019) [M+H]+ 248.43971 predictedDeepCCS 1.0 (2019) [M+Na]+ 254.22458 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 August 01, 2020 13:45