Simurosertib
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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
- Simurosertib
- DrugBank Accession Number
- DB16330
- Background
Simurosertib is under investigation in clinical trial NCT03261947 (A Study to Evaluate the Safety, Tolerability, and Activity of TAK-931 in Participants With Metastatic Pancreatic Cancer, Metastatic Colorectal Cancer, and Other Advanced Solid Tumors).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 341.43
Monoisotopic: 341.131031426 - Chemical Formula
- C17H19N5OS
- Synonyms
- 2-[(2S)-1-azabicyclo[2.2.2]oct-2-yl]-6-(3-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one
- Simurosertib
- External IDs
- TAK 931
- TAK-931
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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Simurosertib hemihydrate 1E98KCJ6UB 2135874-50-7 Not applicable
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LST350G3XU
- CAS number
- 1330782-76-7
- InChI Key
- XGVXKJKTISMIOW-ZDUSSCGKSA-N
- InChI
- InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
- IUPAC Name
- 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(3-methyl-1H-pyrazol-4-yl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
- SMILES
- CC1=NNC=C1C1=CC2=C(S1)C(=O)NC(=N2)[C@@H]1CC2CCN1CC2
References
- General References
- Not Available
- External Links
- ChemSpider
- 64854516
- BindingDB
- 50506350
- ChEMBL
- CHEMBL4297644
- PDBe Ligand
- O1V
- PDB Entries
- 6p5p
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Colorectal Cancer / Esophageal Neoplasms / Non-Small Cell Lung Carcinoma / Pancreatic Metastatic Cancer 1 1 Completed Other Advanced Solid Tumors 1 1 Completed Other Nonhematologic Neoplasms, Advanced 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 0.0889 mg/mL ALOGPS logP 2.46 ALOGPS logP 1.53 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 8.91 Chemaxon pKa (Strongest Basic) 6.08 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 73.38 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 95.61 m3·mol-1 Chemaxon Polarizability 36.48 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-9e24cc67e2b28d6e29ee Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0019000000-27c28d86cdba1ac7a500 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-0509000000-60bd4cb6551f0a96b78b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0079000000-74bf8d7aa49b01eae0ea Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0978000000-73bd20d3e633ec7a2c60 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0m1j-1893000000-c9ff868fc90f94346fc8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at December 15, 2020 20:02 / Updated at December 13, 2022 10:46