This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Picropodophyllin
- DrugBank Accession Number
- DB12802
- Background
Picropodophyllin has been investigated for the treatment of Non Small Cell Lung Cancer.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Picropodophyllin (DB12802)
- Weight
- Average: 414.41
Monoisotopic: 414.131467668 - Chemical Formula
- C22H22O8
- Synonyms
- Not Available
- External IDs
- AXL1717
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith 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 on contraindications & 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
- Clearance
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/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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as podophyllotoxins. These are tetralin lignans in which the benzene moiety of the tetralin skeleton is fused to a 1,3-dioxolane and the cyclohexane is fused to a butyrolactone (pyrrolidin-2-one).
- Kingdom
- Organic compounds
- Super Class
- Lignans, neolignans and related compounds
- Class
- Lignan lactones
- Sub Class
- Podophyllotoxins
- Direct Parent
- Podophyllotoxins
- Alternative Parents
- Aryltetralin lignans / Furanonaphthodioxoles / Tetralins / Benzodioxoles / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Gamma butyrolactones / Tetrahydrofurans show 8 more
- Substituents
- 1-aryltetralin lignan / Acetal / Alcohol / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Benzenoid / Benzodioxole / Carbonyl group / Carboxylic acid derivative show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- lignan, furonaphthodioxole (CHEBI:75251)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0F35AOI227
- CAS number
- 477-47-4
- InChI Key
- YJGVMLPVUAXIQN-HAEOHBJNSA-N
- InChI
- InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1
- IUPAC Name
- (10R,11S,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one
- SMILES
- COC1=CC(=CC(OC)=C1OC)[C@H]1[C@H]2[C@H](COC2=O)[C@@H](O)C2=CC3=C(OCO3)C=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 72435
- PubChem Substance
- 347828977
- ChemSpider
- 65362
- ChEBI
- 75251
- ChEMBL
- CHEMBL283120
- ZINC
- ZINC000004098919
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Adenocarcinoma of the Lung / Non-Small Cell Lung Cancer (NSCLC) / Squamous Cell Carcinoma (SCC) 1 1 Completed Not Available Hematological Malignancy / Solid Tumors 1 1 Completed Treatment Non-Small Cell Lung Cancer (NSCLC) 1 1 Completed Treatment Solid Tumors 1 1, 2 Terminated Treatment Anaplastic Astrocytoma (AA) / Anaplastic Ependymoma / Anaplastic Oligo-astrocytoma (AOA) / Anaplastic Oligodendroglioma (AO) / High Grade Glioma: Glioblastoma (GBM) / High Grade Glioma: Gliosarcoma 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 0.114 mg/mL ALOGPS logP 2.37 ALOGPS logP 1.62 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 14.02 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 92.68 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 103.9 m3·mol-1 Chemaxon Polarizability 41.68 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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 21, 2016 00:21 / Updated at June 12, 2020 16:53