NAV

GC-24

Identification

Generic Name
GC-24
DrugBank Accession Number
DB03788
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 376.445
Monoisotopic: 376.167459256
Chemical Formula
C24H24O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThyroid hormone receptor 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
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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 linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Diarylheptanoids
Sub Class
Linear diarylheptanoids
Direct Parent
Linear diarylheptanoids
Alternative Parents
Diphenylmethanes / Phenoxyacetic acid derivatives / m-Xylenes / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides
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Substituents
1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Diphenylmethane / Ether / Hydrocarbon derivative
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JYHIGYLGYNCMGI-UHFFFAOYSA-N
InChI
InChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)
IUPAC Name
2-{4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy}acetic acid
SMILES
CC1=CC(OCC(O)=O)=CC(C)=C1CC1=CC=C(O)C(CC2=CC=CC=C2)=C1

References

General References
Not Available
PubChem Compound
448011
PubChem Substance
46504743
ChemSpider
394946
PDBe Ligand
G24
PDB Entries
1q4x / 3neo / 3nex

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 Solubility0.000404 mg/mLALOGPS
logP5.21ALOGPS
logP6.2Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)3.92Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.76 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity110.14 m3·mol-1Chemaxon
Polarizability41.06 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9671
Blood Brain Barrier-0.6506
Caco-2 permeable+0.5232
P-glycoprotein substrateSubstrate0.5828
P-glycoprotein inhibitor INon-inhibitor0.7086
P-glycoprotein inhibitor IINon-inhibitor0.7239
Renal organic cation transporterNon-inhibitor0.8379
CYP450 2C9 substrateNon-substrate0.7963
CYP450 2D6 substrateNon-substrate0.863
CYP450 3A4 substrateNon-substrate0.5413
CYP450 1A2 substrateInhibitor0.5085
CYP450 2C9 inhibitorNon-inhibitor0.7712
CYP450 2D6 inhibitorNon-inhibitor0.8967
CYP450 2C19 inhibitorNon-inhibitor0.8607
CYP450 3A4 inhibitorNon-inhibitor0.8914
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8083
Ames testNon AMES toxic0.7378
CarcinogenicityNon-carcinogens0.9138
BiodegradationNot ready biodegradable0.6823
Rat acute toxicity2.1148 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.983
hERG inhibition (predictor II)Non-inhibitor0.7582
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/MSsplash10-05r0-0009000000-d87a00d45d33efc635ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3009000000-25d08bc87dfe640327db
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kas-1339000000-c47b42ad0d4c61d924f6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-057i-2019000000-56dc0398199b0f2dd5ea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fs-0594000000-bef5f201ce693012795e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-2198000000-cabff84bfa0038d1284d
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]-189.63654
predicted
DeepCCS 1.0 (2019)
[M+H]+191.99454
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.80061
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thyroid hormone receptor beta
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor that can act as a repressor or activator of transcription. High affinity receptor for thyroid hormones, including triiodothyronine and thyroxine.
Gene Name
THRB
Uniprot ID
P10828
Uniprot Name
Thyroid hormone receptor beta
Molecular Weight
52787.16 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