This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Larotaxel
- DrugBank Accession Number
- DB12984
- Background
Larotaxel has been used in trials studying the treatment of Cancer, Metastases, Breast Cancer, Breast Neoplasms, and Pancreatic Neoplasms, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Larotaxel (DB12984)
- Weight
- Average: 831.912
Monoisotopic: 831.346605391 - Chemical Formula
- C45H53NO14
- Synonyms
- Larotaxel
- External IDs
- XRP-9881
- XRP9881
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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 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
- Alcohol / Alpha-acyloxy ketone / Aromatic heteropolycyclic compound / Benzenoid / Benzoate ester / Benzoic acid or derivatives / Benzoyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TWQ8K8A81Y
- CAS number
- 156294-36-9
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6918260
- PubChem Substance
- 347829123
- ChemSpider
- 5293466
- ZINC
- ZINC000095627892
- Wikipedia
- Larotaxel
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Breast Cancer / Metastatic Cancer 1 3 Completed Treatment Pancreatic Neoplasms 1 3 Completed Treatment Urinary Bladder Neoplasms 1 2 Completed Treatment Advanced Breast Cancer / Breast Cancer / Metastatic Breast Cancer 1 2 Completed Treatment Breast Cancer 1
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
Property Value Source Water Solubility 0.00567 mg/mL ALOGPS logP 3.42 ALOGPS logP 4.04 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 11.26 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 210.29 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 209.73 m3·mol-1 Chemaxon Polarizability 84.72 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 261.25018 predictedDeepCCS 1.0 (2019) [M+H]+ 262.97388 predictedDeepCCS 1.0 (2019) [M+Na]+ 269.30283 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:46 / Updated at February 21, 2021 18:54