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

Identification

Generic Name
Tesetaxel
DrugBank Accession Number
DB12019
Background

Tesetaxel has been used in trials studying the treatment of Cancer, Melanoma, Prostate Cancer, Gastric Carcinoma, and Advanced Melanoma, among others.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 881.992
Monoisotopic: 881.411017167
Chemical Formula
C46H60FN3O13
Synonyms
  • Tesetaxel

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
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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 benzoic acid esters. These are ester derivatives of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acid esters
Alternative Parents
Tricarboxylic acids and derivatives / Benzoyl derivatives / Fatty acid esters / Aryl fluorides / Pyridines and derivatives / Monosaccharides / 1,3-dioxolanes / Tertiary alcohols / Carbamate esters / Heteroaromatic compounds
show 14 more
Substituents
Acetal / Alcohol / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzoate ester / Benzoyl
show 30 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UG97LO5M8Y
CAS number
333754-36-2
InChI Key
MODVSQKJJIBWPZ-VLLPJHQWSA-N
InChI
InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1
IUPAC Name
(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-(acetyloxy)-18-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-fluoropyridin-2-yl)-2-hydroxypropanoyl]oxy}-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.0^{2,6}.0^{7,14}.0^{10,13}]icos-1(19)-en-15-yl benzoate
SMILES
CN(C)C[C@@H]1O[C@H]2[C@@H](O1)[C@]1(C)CC[C@H]3OC[C@@]3(OC(C)=O)[C@H]1[C@H](OC(=O)C1=CC=CC=C1)[C@]1(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C3=C(F)C=CC=N3)C(C)=C2C1(C)C

References

General References
Not Available
PubChem Compound
6918574
PubChem Substance
347828335
ChemSpider
5293771
ChEMBL
CHEMBL2107787
ZINC
ZINC000169292819
Wikipedia
Tesetaxel

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentBreast Cancer1
2CompletedTreatmentAdvanced Melanoma / Cancer1
2TerminatedTreatmentBreast Cancer2
2Unknown StatusTreatmentAdenocarcinoma of the Stomach / Adenocarcinomas of the Gastroesophageal Junction1
2Unknown StatusTreatmentGastric Carcinoma1
2Unknown StatusTreatmentLocally Advanced Non-resectable Breast Cancer / Metastatic Breast Cancer1
2Unknown StatusTreatmentMelanoma1
2Unknown StatusTreatmentNeoplasms, Breast1
2Unknown StatusTreatmentProstate Cancer1
2Unknown StatusTreatmentUrothelial Carcinoma1

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 Solubility0.0157 mg/mLALOGPS
logP3.71ALOGPS
logP4.07ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)7.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area201.51 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity221.02 m3·mol-1ChemAxon
Polarizability90.18 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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

Drug created at October 20, 2016 21:11 / Updated at February 21, 2021 18:53