NAV

LG-100268

Identification

Generic Name
LG-100268
DrugBank Accession Number
DB01941
Background

LG-100268 is a retinoid X receptor (RXR) selective compound.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 363.4926
Monoisotopic: 363.219829177
Chemical Formula
C24H29NO2
Synonyms
Not Available
External IDs
  • AGN 192620
  • AGN-192620
  • ALRT 268
  • ALRT-268
  • CD 3127
  • CD-3127
  • LG 100268
  • LG 268
  • LG-100268
  • LG-268
  • LG100268
  • LGD 100268
  • LGD 1268
  • LGD-100268
  • LGD-1268
  • SC-211737
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
URetinoic acid receptor RXR-betaNot AvailableHumans
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Tetralins
Sub Class
Not Available
Direct Parent
Tetralins
Alternative Parents
Pyridinecarboxylic acids / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic heteropolycyclic compound / Azacycle / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
tetralins (CHEBI:43621)
Affected organisms
Not Available

Chemical Identifiers

UNII
UVU4X1103P
CAS number
153559-76-3
InChI Key
SLXTWXQUEZSSTJ-UHFFFAOYSA-N
InChI
InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
IUPAC Name
6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid
SMILES
CC1=C(C=C2C(=C1)C(C)(C)CCC2(C)C)C1(CC1)C1=CC=C(C=N1)C(O)=O

References

General References
Not Available
KEGG Compound
C15640
PubChem Compound
3922
PubChem Substance
46505129
ChemSpider
3785
BindingDB
50032671
ChEMBL
CHEMBL288436
ZINC
ZINC000003873121
Guide to Pharmacology
GtP Drug Page
PDBe Ligand
LG2
PDB Entries
1h9u / 7aos / 7bk4 / 7pdq

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.000302 mg/mLALOGPS
logP6.15ALOGPS
logP5.82Chemaxon
logS-6.1ALOGPS
pKa (Strongest Acidic)3.93Chemaxon
pKa (Strongest Basic)2.53Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.19 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity118.81 m3·mol-1Chemaxon
Polarizability42.12 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9589
Caco-2 permeable+0.646
P-glycoprotein substrateNon-substrate0.5401
P-glycoprotein inhibitor INon-inhibitor0.8003
P-glycoprotein inhibitor IINon-inhibitor0.7729
Renal organic cation transporterNon-inhibitor0.8838
CYP450 2C9 substrateNon-substrate0.6979
CYP450 2D6 substrateNon-substrate0.8241
CYP450 3A4 substrateSubstrate0.6245
CYP450 1A2 substrateNon-inhibitor0.6361
CYP450 2C9 inhibitorNon-inhibitor0.7503
CYP450 2D6 inhibitorNon-inhibitor0.9006
CYP450 2C19 inhibitorNon-inhibitor0.5961
CYP450 3A4 inhibitorNon-inhibitor0.8179
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8279
Ames testNon AMES toxic0.8218
CarcinogenicityNon-carcinogens0.8972
BiodegradationNot ready biodegradable0.9705
Rat acute toxicity2.6419 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9954
hERG inhibition (predictor II)Non-inhibitor0.8689
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/MSsplash10-03di-0039000000-7dddc7562e2b4ef7d0cf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-2b5cd7032077384924a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-97b8471bd848da56e507
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1249000000-8e109e8fb29fa7517266
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1090000000-a49baa2d60e0c136ab52
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-7937000000-a3072ab3b095b4352df9
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]-198.253249
predicted
DarkChem Lite v0.1.0
[M-H]-187.6054
predicted
DeepCCS 1.0 (2019)
[M+H]+197.608449
predicted
DarkChem Lite v0.1.0
[M+H]+189.9634
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.404949
predicted
DarkChem Lite v0.1.0
[M+Na]+196.58868
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Retinoic acid receptor RXR-beta
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expressi...
Gene Name
RXRB
Uniprot ID
P28702
Uniprot Name
Retinoic acid receptor RXR-beta
Molecular Weight
56921.38 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