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TAK-733

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Data Packages
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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
3D
Similar Structures
Weight
Average: 504.2267
Monoisotopic: 504.010604818
Chemical Formula
C17H15F2IN4O4
Synonyms
  • (R)-3-(2,3-DIHYDROXYPROPYL)-6-FLUORO-5-(2-FLUORO-4-IODOPHENYLAMINO)-8-METHYLPYRIDO(2,3-D)PYRIMIDINE-4,7(3H,8H)-DIONE
  • 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
External IDs
  • TAK 733
  • TAK733
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
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
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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1CompletedTreatmentAdvanced Nonhematologic Malignancies / Advanced or Metastatic Melanoma1somestatusstop reasonjust information to hide
1WithdrawnTreatmentAdvanced Nonhematologic Malignancies1somestatusstop reasonjust information to hide

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
PropertyValueSource
Water Solubility0.0705 mg/mLALOGPS
logP1.39ALOGPS
logP0.38Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.5Chemaxon
pKa (Strongest Basic)3.18Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area105.47 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity116.63 m3·mol-1Chemaxon
Polarizability40.93 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-3000290000-576e20058eb7249cf855
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000290000-4496d713cb8907fbce50
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0000980000-66e47aa1a547c3c08bae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0100900000-58c46951a4eb4432cef7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-0041900000-d2ce5e97902b686613e7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-a00b4fd4c3081f8fd04c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.9508
predicted
DeepCCS 1.0 (2019)
[M+H]+194.34637
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.4705
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:42 / Updated at September 12, 2023 18:32