NAV

Inhibitor Bea428

Identification

Generic Name
Inhibitor Bea428
DrugBank Accession Number
DB02683
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 768.8977
Monoisotopic: 768.38466267
Chemical Formula
C42H52N6O8
Synonyms
Not Available
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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 / 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
PubChem Compound
445308
PubChem Substance
46505774
ChemSpider
392983
BindingDB
851
ChEMBL
CHEMBL123850
ZINC
ZINC000095547578
PDBe Ligand
BEJ
PDB Entries
1ec2

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 Solubility0.00922 mg/mLALOGPS
logP3.8ALOGPS
logP-2.9Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)-4.3Chemaxon
pKa (Strongest Basic)12.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area215.06 Å2Chemaxon
Rotatable Bond Count19Chemaxon
Refractivity210.94 m3·mol-1Chemaxon
Polarizability83.88 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.664
Blood Brain Barrier-0.9005
Caco-2 permeable-0.7002
P-glycoprotein substrateSubstrate0.6446
P-glycoprotein inhibitor INon-inhibitor0.6082
P-glycoprotein inhibitor IINon-inhibitor0.6467
Renal organic cation transporterNon-inhibitor0.9198
CYP450 2C9 substrateNon-substrate0.8251
CYP450 2D6 substrateNon-substrate0.8264
CYP450 3A4 substrateSubstrate0.5186
CYP450 1A2 substrateNon-inhibitor0.7744
CYP450 2C9 inhibitorNon-inhibitor0.7184
CYP450 2D6 inhibitorNon-inhibitor0.8767
CYP450 2C19 inhibitorNon-inhibitor0.7214
CYP450 3A4 inhibitorInhibitor0.5776
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6366
Ames testNon AMES toxic0.773
CarcinogenicityNon-carcinogens0.8722
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2772 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9976
hERG inhibition (predictor II)Non-inhibitor0.6864
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/MSsplash10-03dl-3200022900-9ffcbb5a52244e75e1ac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-015i-0200194800-aec9abc5f23469c5bb87
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000003100-5d032e9ff3810adb7c5a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-1501109300-e9841266c493e16ec7bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006y-8913105100-27a7eba122e03a27bcbf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0m1s-4904123000-338f7472d7c3cae3c79b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-246.61485
predicted
DeepCCS 1.0 (2019)
[M+H]+248.43971
predicted
DeepCCS 1.0 (2019)
[M+Na]+254.22458
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 August 01, 2020 13:45