NAV

HE3286

Identification

Generic Name
HE3286
DrugBank Accession Number
DB05212
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 330.468
Monoisotopic: 330.219494826
Chemical Formula
C21H30O3
Synonyms
Not Available
External IDs
  • HE 3286
  • HE-3286
  • HE3286
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Pharmacology

Indication

For the treatment of rheumatoid arthritis and type 2 diabetes.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action

Potential mechanisms of action for HE3286 include regulation of NF-kB and increasing the production of regulatory T cells (Treg cells). NF-kB is a well-known transcription factor that controls the production of inflammatory cytokines such as TNF-a and interferon-g. Treg cells are referred to in the scientific literature as the peacekeepers of the body. Their role is to keep the immune system from attacking the body itself. Recent studies of Treg cells indicate that they may play a broader role than simply preventing autoimmune conditions. Manipulation of these cells may offer new treatments for conditions ranging from diabetes and organ rejection to cancer and infectious diseases. In type II diabetes, moderate inhibition of NF-kB improves glucose tolerance. [Press Release - Hollis-Eden Pharmaceuticals]

TargetActionsOrganism
UNuclear factor NF-kappa-B p105 subunitNot AvailableHumans
UNuclear factor NF-kappa-B p100 subunitNot AvailableHumans
Absorption

Up to 25% oral bioavailability in mice.

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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AbametapirThe serum concentration of HE3286 can be increased when it is combined with Abametapir.
AmiodaroneThe metabolism of HE3286 can be decreased when combined with Amiodarone.
AmprenavirThe metabolism of HE3286 can be decreased when combined with Amprenavir.
ApalutamideThe serum concentration of HE3286 can be decreased when it is combined with Apalutamide.
AprepitantThe metabolism of HE3286 can be decreased when combined with Aprepitant.
Food Interactions
Not Available

Products

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International/Other Brands
Triolex

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Androstane steroids
Direct Parent
Androgens and derivatives
Alternative Parents
7-alpha-hydroxysteroids / 3-beta-hydroxysteroids / 3-beta-hydroxy delta-5-steroids / 17-hydroxysteroids / Delta-5-steroids / Ynones / Tertiary alcohols / Secondary alcohols / Cyclic alcohols and derivatives / Polyols
show 2 more
Substituents
17-hydroxysteroid / 3-beta-hydroxy-delta-5-steroid / 3-beta-hydroxysteroid / 3-hydroxy-delta-5-steroid / 3-hydroxysteroid / 7-alpha-hydroxysteroid / 7-hydroxysteroid / Acetylide / Alcohol / Aliphatic homopolycyclic compound
show 11 more
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
  • Humans and other mammals

Chemical Identifiers

UNII
PH8858757I
CAS number
1001100-69-1
InChI Key
JJKOQZHWYLMASZ-FJWDNACWSA-N
InChI
InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1
IUPAC Name
(1R,3aS,3bR,4R,7S,9aR,9bS,11aS)-1-ethynyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,4,7-triol
SMILES
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C

References

General References
  1. Auci D, Kaler L, Subramanian S, Huang Y, Frincke J, Reading C, Offner H: A new orally bioavailable synthetic androstene inhibits collagen-induced arthritis in the mouse: androstene hormones as regulators of regulatory T cells. Ann N Y Acad Sci. 2007 Sep;1110:630-40. [Article]
PubChem Compound
16739648
PubChem Substance
347827717
ChemSpider
20571043

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentType 2 Diabetes Mellitus1
1CompletedTreatmentResistance, Insulin2
1, 2CompletedTreatmentRheumatoid Arthritis1
1, 2CompletedTreatmentUlcerative Colitis1

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 Solubility0.017 mg/mLALOGPS
logP1.68ALOGPS
logP1.8Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)17.59Chemaxon
pKa (Strongest Basic)-0.77Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area60.69 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity94.39 m3·mol-1Chemaxon
Polarizability38.17 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0019000000-f0d05402e4946a8febcc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-86473b97acba9a573ccc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-38020488e3be77072e24
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0493000000-6be5509bb84c989391a3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0069000000-f948a48bf1e826e1da4e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0920000000-b91b7332143c1ad6e457
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-182.42133
predicted
DeepCCS 1.0 (2019)
[M+H]+184.62682
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.53935
predicted
DeepCCS 1.0 (2019)

Targets

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insights and accelerate drug research.
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Details1. Nuclear factor NF-kappa-B p105 subunit
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcriptional repressor activity, rna polymerase ii transcription regulatory region sequence-specific binding
Specific Function
NF-kappa-B is a pleiotropic transcription factor present in almost all cell types and is the endpoint of a series of signal transduction events that are initiated by a vast array of stimuli related...
Gene Name
NFKB1
Uniprot ID
P19838
Uniprot Name
Nuclear factor NF-kappa-B p105 subunit
Molecular Weight
105355.175 Da
Details2. Nuclear factor NF-kappa-B p100 subunit
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcriptional activator activity, rna polymerase ii core promoter proximal region sequence-specific binding
Specific Function
NF-kappa-B is a pleiotropic transcription factor present in almost all cell types and is the endpoint of a series of signal transduction events that are initiated by a vast array of stimuli related...
Gene Name
NFKB2
Uniprot ID
Q00653
Uniprot Name
Nuclear factor NF-kappa-B p100 subunit
Molecular Weight
96748.355 Da

Enzymes

Details1. Cytochrome P450 3A4
Kind
Protein
Organism
Humans
Pharmacological action
No
Actions
Substrate
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
Gene Name
CYP3A4
Uniprot ID
P08684
Uniprot Name
Cytochrome P450 3A4
Molecular Weight
57342.67 Da
References
  1. Ahlem CN, Kennedy MR, Page TM, Reading CL, White SK, McKenzie JJ, Cole PI, Stickney DR, Frincke JM: Studies of the pharmacology of 17alpha-ethynyl-androst-5-ene-3beta,7beta,17beta-triol, a synthetic anti-inflammatory androstene. Int J Clin Exp Med. 2011;4(2):119-35. Epub 2011 Apr 23. [Article]

Drug created at October 21, 2007 22:24 / Updated at June 12, 2020 16:52