2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE

Identification

Name
2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE
Accession Number
DB08097
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 399.3691
Monoisotopic: 399.130694774
Chemical Formula
C20H16F3N5O
InChI Key
OGWSGDLIXOEZJG-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9543517
PubChem Substance
99444568
ChemSpider
7822468
ChEMBL
CHEMBL380373
HET
LIE
PDB Entries
2gtn

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00666 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 FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

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

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Diarylethers
Alternative Parents
Purines and purine derivatives / Phenoxy compounds / Phenol ethers / Aniline and substituted anilines / Fluorobenzenes / Pyrimidines and pyrimidine derivatives / N-substituted imidazoles / Aryl fluorides / Aminoimidazoles / Heteroaromatic compounds
show 5 more
Substituents
Diaryl ether / Imidazopyrimidine / Purine / Phenoxy compound / Phenol ether / Aniline or substituted anilines / Halobenzene / Fluorobenzene / Aminoimidazole / N-substituted imidazole
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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 cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
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]

Drug created on September 15, 2010 15:28 / Updated on December 01, 2017 16:00