This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- TAK-733
- DrugBank Accession Number
- DB12241
- Background
TAK-733 has been used in trials studying the treatment of Advanced Metastatic Melanoma, Advanced Nonhematologic Malignancies, and Advanced Non-hematologic Malignancies.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for TAK-733 (DB12241)
- Weight
- Average: 504.2267
Monoisotopic: 504.010604818 - Chemical Formula
- C17H15F2IN4O4
- Synonyms
- Not Available
- External IDs
- TAK733
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 pyrido[2,3-d]pyrimidines. These are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridopyrimidines
- Sub Class
- Pyrido[2,3-d]pyrimidines
- Direct Parent
- Pyrido[2,3-d]pyrimidines
- Alternative Parents
- Aniline and substituted anilines / Pyrimidones / Pyridinones / Aminopyridines and derivatives / Fluorobenzenes / Iodobenzenes / Aryl fluorides / Aryl iodides / Vinylogous amides / Heteroaromatic compounds show 11 more
- Substituents
- 1,2-diol / Alcohol / Amine / Aminopyridine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Aryl iodide / Azacycle show 26 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5J61HSP0QJ
- CAS number
- 1035555-63-5
- InChI Key
- RCLQNICOARASSR-SECBINFHSA-N
- InChI
- InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
- IUPAC Name
- 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methyl-3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione
- SMILES
- [H][C@](O)(CO)CN1C=NC2=C(C1=O)C(NC1=C(F)C=C(I)C=C1)=C(F)C(=O)N2C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24963252
- PubChem Substance
- 347828519
- ChemSpider
- 26327014
- BindingDB
- 50337926
- ChEMBL
- CHEMBL1615025
- ZINC
- ZINC000043196550
- PDBe Ligand
- IZG
- Wikipedia
- MEK_inhibitor
- PDB Entries
- 3pp1
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Advanced Nonhematologic Malignancies / Advanced or Metastatic Melanoma 1 1 Withdrawn Treatment Advanced Nonhematologic Malignancies 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 0.0705 mg/mL ALOGPS logP 1.39 ALOGPS logP 0.38 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 10.5 Chemaxon pKa (Strongest Basic) 3.18 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 105.47 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 116.63 m3·mol-1 Chemaxon Polarizability 40.93 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 21:42 / Updated at June 12, 2020 16:53