Tamatinib

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

Identification

Generic Name
Tamatinib
DrugBank Accession Number
DB07159
Background

Not Available

Type
Small Molecule
Groups
Experimental, Investigational
Structure
Thumb
Weight
Average: 470.4536
Monoisotopic: 470.171396081
Chemical Formula
C22H23FN6O5
Synonyms
  • 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
External IDs
  • R-406
  • R406
  • R406 free base

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase SYKNot AvailableHumans
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
Adverseeffects
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Methoxyanilines
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Aminopyridines and derivatives / Aminopyrimidines and derivatives / Halopyrimidines / Imidolactams / Aryl fluorides / Heteroaromatic compounds
show 11 more
Substituents
Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyridine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
RC3A285J2G
CAS number
841290-80-0
InChI Key
NHHQJBCNYHBUSI-UHFFFAOYSA-N
InChI
InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
IUPAC Name
6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILES
COC1=CC(NC2=NC=C(F)C(NC3=CC=C4OC(C)(C)C(=O)NC4=N3)=N2)=CC(OC)=C1OC

References

General References
Not Available
PubChem Compound
11213558
PubChem Substance
99443630
ChemSpider
9388620
BindingDB
60665
ChEBI
91348
ChEMBL
CHEMBL475251
ZINC
ZINC000006745792
PDBe Ligand
585
Wikipedia
Fostamatinib
PDB Entries
3fqs / 3piy

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRheumatoid Arthritis1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0291 mg/mLALOGPS
logP3.84ALOGPS
logP3.63ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.9ChemAxon
pKa (Strongest Basic)2.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.75 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity122 m3·mol-1ChemAxon
Polarizability45.81 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9941
Blood Brain Barrier-0.5507
Caco-2 permeable-0.5391
P-glycoprotein substrateSubstrate0.5394
P-glycoprotein inhibitor IInhibitor0.5475
P-glycoprotein inhibitor IINon-inhibitor0.7339
Renal organic cation transporterNon-inhibitor0.9449
CYP450 2C9 substrateNon-substrate0.8517
CYP450 2D6 substrateNon-substrate0.846
CYP450 3A4 substrateSubstrate0.6309
CYP450 1A2 substrateNon-inhibitor0.5722
CYP450 2C9 inhibitorNon-inhibitor0.6165
CYP450 2D6 inhibitorNon-inhibitor0.9342
CYP450 2C19 inhibitorNon-inhibitor0.6286
CYP450 3A4 inhibitorNon-inhibitor0.6798
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5145
Ames testNon AMES toxic0.6788
CarcinogenicityNon-carcinogens0.8873
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4303 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9942
hERG inhibition (predictor II)Non-inhibitor0.7452
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor signaling protein tyrosine kinase activity
Specific Function
Non-receptor tyrosine kinase which mediates signal transduction downstream of a variety of transmembrane receptors including classical immunoreceptors like the B-cell receptor (BCR). Regulates seve...
Gene Name
SYK
Uniprot ID
P43405
Uniprot Name
Tyrosine-protein kinase SYK
Molecular Weight
72065.76 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created on September 15, 2010 21:19 / Updated on June 12, 2020 16:52