Simotaxel
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Simotaxel
- DrugBank Accession Number
- DB15384
- Background
Simotaxel is under investigation in clinical trial NCT00088647 (Study Evaluating MST-997 in Advanced Malignant Solid Tumors).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 896.01
Monoisotopic: 895.344891313 - Chemical Formula
- C46H57NO15S
- Synonyms
- Simotaxel
- External IDs
- MST-997
Pharmacology
- Indication
Not Available
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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 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E1M30YOE59
- CAS number
- 791635-59-1
- InChI Key
- SLGIWUWTSWJBQE-VLCCYYTCSA-N
- InChI
- InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1
- IUPAC Name
- (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-12-(cyclopentanecarbonyloxy)-1,9-dihydroxy-15-{[(2R,3R)-2-hydroxy-3-{[(propan-2-yloxy)carbonyl]amino}-3-(thiophen-2-yl)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
- SMILES
- CC(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[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(=O)C3CCCC3)C(=C1C)C2(C)C)OC(C)=O)C1=CC=CS1
References
- General References
- Not Available
- External Links
- ChemSpider
- 9460994
- ChEMBL
- CHEMBL2107372
- ZINC
- ZINC000169292343
Clinical Trials
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 0.00572 mg/mL ALOGPS logP 3.25 ALOGPS logP 4.66 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 11.81 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 230.52 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 221.91 m3·mol-1 Chemaxon Polarizability 91.58 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)
Not Available
Drug created at May 20, 2019 15:22 / Updated at February 21, 2021 18:55