This drug entry is astuband 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
-
Structure for 9CUAB30 (DB12316)
- Weight
-
Average: 294.3875
Monoisotopic: 294.161979948 - Chemical Formula
- C20H22O2
- Synonyms
-
- RETINOID 9CUAB30
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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
- 间隙
-
Not Available
- Adverse Effects
-
Improve decision support & research outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" 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 byClassyfire
-
- 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
- External Links
- PDB项
- 4k4j
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count 1 Active Not Recruiting Prevention 解剖阶段1乳腺癌与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 Carcinoma/Prognostic Stage 1 Breast Cancer AJCC v8/Prognostic Stage 2 Breast Cancer AJCC v8/Prognostic Stage IA Breast Cancer AJCC v8/Prognostic Stage IB Breast Cancer AJCC v8/Prognostic Stage IIA Breast Cancer AJCC v8/Prognostic Stage IIB Breast Cancer AJCC v8 1 1 Completed Prevention Healthy Subjects (HS) 1 1 Completed Treatment No Evidence of Disease 1 1 Terminated Treatment Healthy, no Evidence of Disease 1
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
-
Property Value Source Water Solubility 0.00157 mg/mL ALOGPS logP 5.6 ALOGPS logP 5 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 4.54 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 94.7 m3·mol-1 Chemaxon Polarizability 33.81 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 21:56 / Updated at June 12, 2020 16:53