NAV

Picropodophyllin

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
3D
Similar Structures
Weight
Average: 414.41
Monoisotopic: 414.131467668
Chemical Formula
C22H22O8
Synonyms
Not Available
External IDs
  • AXL1717
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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
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
PubChem Compound
72435
PubChem Substance
347828977
ChemSpider
65362
ChEBI
75251
ChEMBL
CHEMBL283120
ZINC
ZINC000004098919

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAdenocarcinoma of the Lung / Non-Small Cell Lung Cancer (NSCLC) / Squamous Cell Carcinoma (SCC)1
1CompletedNot AvailableHematological Malignancy / Solid Tumors1
1CompletedTreatmentNon-Small Cell Lung Cancer (NSCLC)1
1CompletedTreatmentSolid Tumors1
1, 2TerminatedTreatmentAnaplastic Astrocytoma (AA) / Anaplastic Ependymoma / Anaplastic Oligo-astrocytoma (AOA) / Anaplastic Oligodendroglioma (AO) / High Grade Glioma: Glioblastoma (GBM) / High Grade Glioma: Gliosarcoma1

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 Solubility0.114 mg/mLALOGPS
logP2.37ALOGPS
logP1.62Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.02Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area92.68 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity103.9 m3·mol-1Chemaxon
Polarizability41.68 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0041900000-ed1b1cf68ab413899f73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-724bb4bce95c336ce594
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0009500000-61f127dd39866946acc9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0029400000-4ebfd5f3c13239e7c4f7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0192000000-e056abd91da230bcab2b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0049000000-5fa802c51ee032cf638c
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]-213.8049744
predicted
DarkChem Lite v0.1.0
[M-H]-213.6761744
predicted
DarkChem Lite v0.1.0
[M-H]-187.19388
predicted
DeepCCS 1.0 (2019)
[M+H]+214.7679744
predicted
DarkChem Lite v0.1.0
[M+H]+214.5790744
predicted
DarkChem Lite v0.1.0
[M+H]+189.58943
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.1239744
predicted
DarkChem Lite v0.1.0
[M+Na]+214.1285744
predicted
DarkChem Lite v0.1.0
[M+Na]+195.50197
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:21 / Updated at June 12, 2020 16:53