NAV

Ortataxel

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

Identification

Generic Name
Ortataxel
DrugBank Accession Number
DB11669
Background

Ortataxel has been used in trials studying the treatment of Lymphoma, Lung Cancer, Glioblastoma, and Kidney Cancer.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 871.93
Monoisotopic: 871.362649379
Chemical Formula
C44H57NO17
Synonyms
  • Ortataxel
External IDs
  • BAY 59-8862
  • BAY-59-8862
  • IDN 5109
  • IDN-5109
  • SB-T 101131
  • SB-T-101131
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Ortataxel is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Ortataxel is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Ortataxel is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Ortataxel is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Ortataxel is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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 / Carbonic acid diesters / Monosaccharides / 1,3-dioxolanes / Carbamate esters / Cyclic alcohols and derivatives / Carboxylic acid esters
show 9 more
Substituents
Alcohol / Alpha-acyloxy ketone / Aromatic heteropolycyclic compound / Benzenoid / Benzoate ester / Benzoic acid or derivatives / Benzoyl / Carbamic acid ester / Carbonic acid derivative / Carbonic acid diester
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8H61Y4E29N
CAS number
186348-23-2
InChI Key
BWKDAMBGCPRVPI-ZQRPHVBESA-N
InChI
InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1
IUPAC Name
(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate
SMILES
CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]22[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O

References

General References
Not Available
PubChem Compound
6918412
PubChem Substance
347828037
ChemSpider
5293609
ChEMBL
CHEMBL382300
ZINC
ZINC000169362007
Wikipedia
Ortataxel

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentBreast Neoplasms / Metastatic Breast Cancer1
2CompletedTreatmentHigh Grade Glioma: Glioblastoma (GBM)1
2CompletedTreatmentLung Cancer1
2CompletedTreatmentNon-Hodgkin's Lymphoma (NHL)1
2CompletedTreatmentNon-Small Cell Lung 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 Solubility0.0218 mg/mLALOGPS
logP3.2ALOGPS
logP4.13Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.03Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area245.82 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity210.47 m3·mol-1Chemaxon
Polarizability87.2 Å3Chemaxon
Number of Rings6Chemaxon
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/MSsplash10-0pi0-0000000920-7de9088d763eb0fed135
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-059i-2100000920-de64e6376fa1c9ff7d52
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0avi-0100000930-42c35d8e7ef60242bb7b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0nmi-1000001920-5624648f212375214471
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9200000310-68ab6bf70d043b62f4e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05di-9701001240-6288c968221066e790ca
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-273.77332
predicted
DeepCCS 1.0 (2019)
[M+H]+275.49704
predicted
DeepCCS 1.0 (2019)
[M+Na]+281.6969
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:38 / Updated at February 21, 2021 18:53