NAV

9CUAB30

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
9CUAB30
DrugBank Accession Number
DB12316
Background

9 Cuab30 has been used in trials studying the treatment and prevention of HER2/Neu Positive, HER2/Neu Negative, No Evidence of Disease, Estrogen Receptor Negative, and estrogen receptor positive, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 294.3875
Monoisotopic: 294.161979948
Chemical Formula
C20H22O2
Synonyms
  • RETINOID 9CUAB30
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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
Not 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 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
Bicyclic monoterpenoids / Aromatic monoterpenoids / Medium-chain fatty acids / Methyl-branched fatty acids / Unsaturated fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic homopolycyclic compound / Aromatic monoterpenoid / Bicyclic monoterpenoid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Fatty acyl / Hydrocarbon derivative
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
PFP09575EX
CAS number
205252-57-9
InChI Key
PPGNMFUMZSAZCW-VOYUZAMQSA-N
InChI
InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
IUPAC Name
(2E,4E,6Z)-3,7-dimethyl-8-[(1E)-1,2,3,4-tetrahydronaphthalen-1-ylidene]octa-2,4,6-trienoic acid
SMILES
[H]/C(=C(/[H])\C(\C)=C(/[H])C(O)=O)/C(/[H])=C(/C)\C(\[H])=C1/CCCC2=CC=CC=C12

References

General References
Not Available
PubChem Compound
9904203
PubChem Substance
347828580
ChemSpider
8079857
BindingDB
50445062
ChEMBL
CHEMBL3098771
PDBe Ligand
1O8
PDB Entries
4k4j

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1Active Not RecruitingPreventionAnatomic Stage 1 Breast Cancer AJCC v8 / Anatomic Stage IA Breast Cancer AJCC v8 / Anatomic Stage IB Breast Cancer AJCC v8 / Anatomic Stage II Breast Cancer AJCC v8 / Anatomic Stage IIA Breast Cancer AJCC v8 / Anatomic Stage IIB Breast Cancer AJCC v8 / Ductal Breast Carcinoma In Situ / Early Stage Breast Carcinoma / Invasive Breast Carcinoma1
1CompletedPreventionHealthy Subjects (HS)1
1CompletedTreatmentNo Evidence of Disease1
1TerminatedTreatmentHealthy, no Evidence of Disease1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00157 mg/mLALOGPS
logP5.6ALOGPS
logP5Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.54Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity94.7 m3·mol-1Chemaxon
Polarizability33.81 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-0290000000-67feb52fe4640035eda4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-0abdda897216819cbeb9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-056s-0190000000-2ddd00a85f9890182d76
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1190000000-91158e72f1256a3cf56f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-0890000000-4cf5799dabff4012dce1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1590000000-ef838aba47ed6188ae25
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a7i-2950000000-ab5a4e3118d0dd9f2873
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]-194.8846
predicted
DeepCCS 1.0 (2019)
[M+H]+197.05284
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.96536
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:56 / Updated at June 12, 2020 16:53