Gemcitabine elaidate

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

Identification

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Name
Gemcitabine elaidate
Accession Number
DB12564
Type
Small Molecule
Groups
Investigational
Description

Gemcitabine elaidate has been used in trials studying the treatment of Solid Tumor, Lung Cancer, Non-small-cell Lung Cancer, and Metastatic Pancreatic Adenocarcinoma.

Structure
Thumb
Synonyms
Not Available
External IDs
CO-1.01 / CO-101 / CP-4126
Categories
UNII
231C73W7LG
CAS number
210829-30-4
Weight
Average: 527.654
Monoisotopic: 527.317077823
Chemical Formula
C27H43F2N3O5
InChI Key
HESSNRGIEVBPRB-QDDPNBLJSA-N
InChI
InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1
IUPAC Name
[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (9E)-octadec-9-enoate
SMILES
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
9828310
PubChem Substance
347828787
ChemSpider
8004050
ChEMBL
CHEMBL3039516

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAdvanced Solid Tumors1
1CompletedTreatmentTumors, Solid1
1TerminatedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC) / Lung Cancers / Tumors, Solid1
2CompletedTreatmentAdvanced Adenocarcinoma of Pancreas1
2CompletedTreatmentPancreatic Adenocarcinoma Metastatic2

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 Solubility0.00035 mg/mLALOGPS
logP6.37ALOGPS
logP5.98ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)11.52ChemAxon
pKa (Strongest Basic)-0.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area114.45 Å2ChemAxon
Rotatable Bond Count19ChemAxon
Refractivity137.16 m3·mol-1ChemAxon
Polarizability58.29 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Pyrimidine nucleosides
Sub Class
Pyrimidine 2'-deoxyribonucleosides
Direct Parent
Pyrimidine 2'-deoxyribonucleosides
Alternative Parents
Aminopyrimidines and derivatives / Pyrimidones / Fatty acid esters / Hydropyrimidines / Imidolactams / Oxolanes / Heteroaromatic compounds / Amino acids and derivatives / Secondary alcohols / Carboxylic acid esters
show 10 more
Substituents
Pyrimidine 2'-deoxyribonucleoside / Aminopyrimidine / Fatty acid ester / Pyrimidone / Fatty acyl / Hydropyrimidine / Imidolactam / Pyrimidine / Heteroaromatic compound / Oxolane
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:54 / Updated on December 02, 2019 09:28