CD564

Identification

Generic Name
CD564
DrugBank Accession Number
DB02741
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 386.4828
Monoisotopic: 386.188194698
Chemical Formula
C26H26O3
Synonyms
Not Available

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 gammaNot 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
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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzophenones
Direct Parent
Benzophenones
Alternative Parents
Naphthalenecarboxylic acids / Tetralins / Aryl ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
2-naphthalenecarboxylic acid / 2-naphthalenecarboxylic acid or derivatives / Aromatic homopolycyclic compound / Aryl ketone / Benzophenone / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Ketone / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RWYREGSYPCNZTL-UHFFFAOYSA-N
InChI
InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)
IUPAC Name
6-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid
SMILES
CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=O)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O

References

General References
Not Available
PubChem Compound
2605
PubChem Substance
46504721
ChemSpider
2506
BindingDB
31886
ChEMBL
CHEMBL309282
PDBe Ligand
564
PDB Entries
1fcy

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 Solubility4.81e-05 mg/mLALOGPS
logP6.38ALOGPS
logP6.71Chemaxon
logS-6.9ALOGPS
pKa (Strongest Acidic)3.99Chemaxon
pKa (Strongest Basic)-7.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity115.87 m3·mol-1Chemaxon
Polarizability44.76 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9956
Blood Brain Barrier+0.9483
Caco-2 permeable+0.7543
P-glycoprotein substrateSubstrate0.5837
P-glycoprotein inhibitor INon-inhibitor0.7771
P-glycoprotein inhibitor IINon-inhibitor0.6469
Renal organic cation transporterNon-inhibitor0.882
CYP450 2C9 substrateNon-substrate0.7262
CYP450 2D6 substrateNon-substrate0.9023
CYP450 3A4 substrateSubstrate0.5731
CYP450 1A2 substrateNon-inhibitor0.7334
CYP450 2C9 inhibitorNon-inhibitor0.7649
CYP450 2D6 inhibitorNon-inhibitor0.7936
CYP450 2C19 inhibitorNon-inhibitor0.8275
CYP450 3A4 inhibitorNon-inhibitor0.9191
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9379
Ames testNon AMES toxic0.8974
CarcinogenicityNon-carcinogens0.7569
BiodegradationNot ready biodegradable0.9097
Rat acute toxicity2.3335 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9886
hERG inhibition (predictor II)Non-inhibitor0.8734
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/MSsplash10-014r-0009000000-384c0d3e2e3109dd3720
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-170df174cb0beb149736
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-d48f8a52eb71093106e1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-0109000000-7235d2cdc254ab9159a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0apr-2319000000-b82a6cf1a151a6d590f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056u-0409000000-e7fe6525e9c3ec10e7b4
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]-219.1866829
predicted
DarkChem Lite v0.1.0
[M-H]-194.78151
predicted
DeepCCS 1.0 (2019)
[M+H]+218.5234829
predicted
DarkChem Lite v0.1.0
[M+H]+197.17174
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.1729829
predicted
DarkChem Lite v0.1.0
[M+Na]+203.39479
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
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
RARG
Uniprot ID
P13631
Uniprot Name
Retinoic acid receptor gamma
Molecular Weight
50341.405 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:46