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Identification
Name2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE
Accession NumberDB08097
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 399.3691
Monoisotopic: 399.130694774
Chemical FormulaC20H16F3N5O
InChI KeyOGWSGDLIXOEZJG-UHFFFAOYSA-N
InChI
InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)
IUPAC Name
2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-(propan-2-yl)-9H-purin-8-amine
SMILES
CC(C)N1C(NC2=CC=CC=C2F)=NC2=CN=C(OC3=C(F)C=CC=C3F)N=C12
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Mitogen-activated protein kinase 14ProteinunknownNot AvailableHumanQ16539 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9693
Caco-2 permeable+0.5186
P-glycoprotein substrateNon-substrate0.6486
P-glycoprotein inhibitor IInhibitor0.6429
P-glycoprotein inhibitor IIInhibitor0.7051
Renal organic cation transporterNon-inhibitor0.7552
CYP450 2C9 substrateNon-substrate0.8005
CYP450 2D6 substrateNon-substrate0.7868
CYP450 3A4 substrateSubstrate0.6218
CYP450 1A2 substrateInhibitor0.8914
CYP450 2C9 inhibitorNon-inhibitor0.7829
CYP450 2D6 inhibitorNon-inhibitor0.791
CYP450 2C19 inhibitorNon-inhibitor0.664
CYP450 3A4 inhibitorNon-inhibitor0.6933
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5539
Ames testAMES toxic0.6551
CarcinogenicityNon-carcinogens0.8997
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4557 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.794
hERG inhibition (predictor II)Inhibitor0.6409
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00666 mg/mLALOGPS
logP5.11ALOGPS
logP5.43ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)15.13ChemAxon
pKa (Strongest Basic)1.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.86 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity100.44 m3·mol-1ChemAxon
Polarizability38.11 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassEthers
Sub ClassDiarylethers
Direct ParentDiarylethers
Alternative Parents
Substituents
  • Diaryl ether
  • Purine
  • Imidazopyrimidine
  • Halobenzene
  • Fluorobenzene
  • Benzenoid
  • Pyrimidine
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Aminoimidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellular responses evoked by extracellular stimuli such as proinflammatory cytokines or physical stress leading to direct activation of transcription factors. Accordingly, p38 MAPKs phosphorylate a broad r...
Gene Name:
MAPK14
Uniprot ID:
Q16539
Molecular Weight:
41292.885 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. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:28 / Updated on August 17, 2016 12:24