TAK-593
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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
- TAK-593
- DrugBank Accession Number
- DB13093
- Background
TAK-593 has been used in trials studying the treatment of Solid Tumors.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 445.483
Monoisotopic: 445.186237629 - Chemical Formula
- C23H23N7O3
- Synonyms
- Not Available
- External IDs
- TAK 593
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Aromatic anilides
- Alternative Parents
- Diarylethers / 2-heteroaryl carboxamides / N-arylamides / Phenol ethers / Phenoxy compounds / Pyrazole-5-carboxamides / Toluenes / N-substituted imidazoles / Imidolactams / Cyclopropanecarboxylic acids and derivatives show 7 more
- Substituents
- 2-heteroaryl carboxamide / Aromatic anilide / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Cyclopropanecarboxylic acid or derivatives / Diaryl ether show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- H3I42X8XX7
- CAS number
- 1005780-62-0
- InChI Key
- DZFZXPPHBWCXPQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)
- IUPAC Name
- N-[5-({2-cyclopropaneamidoimidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
- SMILES
- CN1N=C(C)C=C1C(=O)NC1=CC(OC2=NN3C=C(NC(=O)C4CC4)N=C3C=C2)=CC=C1C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24767976
- PubChem Substance
- 347829217
- ChemSpider
- 28669643
- BindingDB
- 50399537
- ChEMBL
- CHEMBL2180604
- ZINC
- ZINC000095579919
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Solid Tumors 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 0.0232 mg/mL ALOGPS logP 3.3 ALOGPS logP 3.44 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 11.53 Chemaxon pKa (Strongest Basic) 2.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 115.44 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 146.85 m3·mol-1 Chemaxon Polarizability 47.56 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0300900000-03318c59d37678c7c5d6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-9000300000-319cf3bbdfeaca1bf989 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-1004900000-37afe2a109c319e7ffba Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-9022800000-914024a0e2cffbed2238 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001j-3096700000-355fa695401b9c7a8866 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-066v-9504200000-465ef419001f8be6e843 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.14961 predictedDeepCCS 1.0 (2019) [M+H]+ 201.5187 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.60075 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 02:58 / Updated at June 12, 2020 16:53