8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM

Identification

Name
8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM
Accession Number
DB08096
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: 400.812
Monoisotopic: 400.101478627
Chemical Formula
C19H15ClF2N6
InChI Key
ZWKOUFZHPNIQSH-UHFFFAOYSA-N
InChI
InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)
IUPAC Name
N8-(2-chlorophenyl)-N2-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine
SMILES
CCN1C(NC2=CC=CC=C2Cl)=NC2=C1N=C(NC1=C(F)C=CC=C1F)N=C2

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
6852209
PubChem Substance
99444567
ChemSpider
5254661
ChEMBL
CHEMBL425616
HET
LID
PDB Entries
2gtm

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 Solubility0.0106 mg/mLALOGPS
logP4.71ALOGPS
logP5.42ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)8.59ChemAxon
pKa (Strongest Basic)2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.66 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity102.86 m3·mol-1ChemAxon
Polarizability39.38 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+0.8985
Caco-2 permeable+0.5754
P-glycoprotein substrateSubstrate0.5635
P-glycoprotein inhibitor INon-inhibitor0.6041
P-glycoprotein inhibitor IIInhibitor0.7259
Renal organic cation transporterNon-inhibitor0.5836
CYP450 2C9 substrateNon-substrate0.87
CYP450 2D6 substrateNon-substrate0.8514
CYP450 3A4 substrateNon-substrate0.5256
CYP450 1A2 substrateInhibitor0.8647
CYP450 2C9 inhibitorNon-inhibitor0.6397
CYP450 2D6 inhibitorInhibitor0.5879
CYP450 2C19 inhibitorNon-inhibitor0.5125
CYP450 3A4 inhibitorInhibitor0.6082
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.858
Ames testAMES toxic0.5929
CarcinogenicityNon-carcinogens0.8885
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7493 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.744
hERG inhibition (predictor II)Inhibitor0.6203
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 purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Purines and purine derivatives
Alternative Parents
Aniline and substituted anilines / Fluorobenzenes / Chlorobenzenes / Aminopyrimidines and derivatives / N-substituted imidazoles / Aryl fluorides / Aryl chlorides / Aminoimidazoles / Heteroaromatic compounds / Secondary amines
show 5 more
Substituents
Purine / Aniline or substituted anilines / Aminopyrimidine / Chlorobenzene / Fluorobenzene / Halobenzene / Aminoimidazole / Aryl chloride / Aryl fluoride / Aryl halide
show 18 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