Larotaxel

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

Identification

Name
Larotaxel
Accession Number
DB12984
Type
Small Molecule
Groups
Investigational
Description

Larotaxel has been used in trials studying the treatment of Cancer, Metastases, Breast Cancer, Breast Neoplasms, and Pancreatic Neoplasms, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
XRP-9881 / XRP9881
Categories
UNII
TWQ8K8A81Y
CAS number
156294-36-9
Weight
Average: 831.912
Monoisotopic: 831.346605391
Chemical Formula
C45H53NO14
InChI Key
DXOJIXGRFSHVKA-BZVZGCBYSA-N
InChI
InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1
IUPAC Name
(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-bis(acetyloxy)-16-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl benzoate
SMILES
CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@H]3[C@]4(C[C@H]4C[C@H]4OC[C@@]34OC(C)=O)C1=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6918260
PubChem Substance
347829123
ChemSpider
5293466
Wikipedia
Larotaxel

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentCancer, Breast / Malignancies1
2CompletedTreatmentAdvanced Breast Cancer / Cancer, Breast / Metastatic Breast Cancer (MBC)1
2CompletedTreatmentCancer, Breast1
2CompletedTreatmentNeoplasms, Breast2
3CompletedTreatmentCancer, Breast / Metastases1
3CompletedTreatmentNeoplasms, Pancreatic1
3CompletedTreatmentUrinary Bladder Neoplasms1

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 Solubility0.00567 mg/mLALOGPS
logP3.42ALOGPS
logP4.04ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.26ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area210.29 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity209.73 m3·mol-1ChemAxon
Polarizability84.72 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

Taxonomy

Description
This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Tetracarboxylic acids and derivatives
Direct Parent
Tetracarboxylic acids and derivatives
Alternative Parents
Benzoic acid esters / Benzoyl derivatives / Alpha-acyloxy ketones / Fatty acid esters / Monosaccharides / Tertiary alcohols / Carbamate esters / Secondary alcohols / Oxetanes / Carboxylic acid esters
show 8 more
Substituents
Tetracarboxylic acid or derivatives / Benzoate ester / Benzoic acid or derivatives / Benzoyl / Fatty acid ester / Alpha-acyloxy ketone / Monocyclic benzene moiety / Monosaccharide / Fatty acyl / Benzenoid
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:46 / Updated on November 02, 2018 07:32