NAV

2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide]

Identification

Generic Name
2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide]
DrugBank Accession Number
DB04190
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 636.7334
Monoisotopic: 636.283551644
Chemical Formula
C38H40N2O7
Synonyms
Not Available
External IDs
  • Inhibitor BEA425
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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 indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Indanes
Sub Class
Not Available
Direct Parent
Indanes
Alternative Parents
Benzylethers / N-acyl amines / Monosaccharides / Secondary carboxylic acid amides / Secondary alcohols / Dialkyl ethers / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Alcohol / Aromatic homopolycyclic compound / Benzylether / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Ether / Fatty acyl / Fatty amide
show 13 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
AHAVBKNGKPWROK-UMFPTGFGSA-N
InChI
InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1
IUPAC Name
(2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
SMILES
O[C@H](C[C@@H](OCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12)[C@@H](OCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12

References

General References
Not Available
PubChem Compound
444974
PubChem Substance
46507317
ChemSpider
392743
BindingDB
12217
ZINC
ZINC000024465909
PDBe Ligand
BEG
PDB Entries
1d4i

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 Solubility0.00662 mg/mLALOGPS
logP2.89ALOGPS
logP3.56Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)11.99Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area137.35 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity176.32 m3·mol-1Chemaxon
Polarizability68.92 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6381
Blood Brain Barrier-0.7787
Caco-2 permeable-0.8119
P-glycoprotein substrateSubstrate0.5468
P-glycoprotein inhibitor INon-inhibitor0.6436
P-glycoprotein inhibitor IINon-inhibitor0.6704
Renal organic cation transporterNon-inhibitor0.9245
CYP450 2C9 substrateNon-substrate0.7717
CYP450 2D6 substrateNon-substrate0.8215
CYP450 3A4 substrateNon-substrate0.5591
CYP450 1A2 substrateNon-inhibitor0.5662
CYP450 2C9 inhibitorNon-inhibitor0.8816
CYP450 2D6 inhibitorNon-inhibitor0.9334
CYP450 2C19 inhibitorNon-inhibitor0.7443
CYP450 3A4 inhibitorNon-inhibitor0.8318
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8382
Ames testNon AMES toxic0.691
CarcinogenicityNon-carcinogens0.9394
BiodegradationNot ready biodegradable0.9247
Rat acute toxicity2.2610 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9876
hERG inhibition (predictor II)Inhibitor0.5556
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/MSsplash10-0j4i-1402779000-42e28727e214406576e4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03ei-0005494000-5c2ee213b18cf1822563
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ei-1602493000-9bdd05c5ecd00d9e1016
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053u-3619441000-97c4ab4aaba8b9c41414
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-2903524000-23542322182ea7548e0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-2119320000-9e78f2397fed513cbfb7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-220.92506
predicted
DeepCCS 1.0 (2019)
[M+H]+222.82048
predicted
DeepCCS 1.0 (2019)
[M+Na]+228.93028
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