2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

Identification

Name
2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Accession Number
DB08360
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: 348.405
Monoisotopic: 348.18109268
Chemical Formula
C18H20N8
InChI Key
BIFHJPUTQBOBGJ-UHFFFAOYSA-N
InChI
InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)
IUPAC Name
2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILES
CCN1CCN(CC1)C1=NC2=C(C=NN2C(NC2=CC=CC=C2)=N1)C#N

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot 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
24779677
PubChem Substance
99444831
ChemSpider
22377932
BindingDB
50214452
ChEMBL
CHEMBL230137
HET
P55
PDB Entries
2pvl

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 Solubility0.159 mg/mLALOGPS
logP1.81ALOGPS
logP2.94ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)15.46ChemAxon
pKa (Strongest Basic)7.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.38 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity111.8 m3·mol-1ChemAxon
Polarizability38.18 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9508
Caco-2 permeable+0.5086
P-glycoprotein substrateSubstrate0.7375
P-glycoprotein inhibitor IInhibitor0.5
P-glycoprotein inhibitor IIInhibitor0.7119
Renal organic cation transporterInhibitor0.6915
CYP450 2C9 substrateNon-substrate0.8839
CYP450 2D6 substrateNon-substrate0.742
CYP450 3A4 substrateNon-substrate0.5208
CYP450 1A2 substrateNon-inhibitor0.5766
CYP450 2C9 inhibitorNon-inhibitor0.7504
CYP450 2D6 inhibitorNon-inhibitor0.8394
CYP450 2C19 inhibitorNon-inhibitor0.5187
CYP450 3A4 inhibitorNon-inhibitor0.9474
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6934
Ames testNon AMES toxic0.5242
CarcinogenicityNon-carcinogens0.8308
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7927 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.8324
hERG inhibition (predictor II)Inhibitor0.524
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 n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
N-arylpiperazines
Alternative Parents
Pyrazolotriazines / Pyrazolo[1,5-a][1,3,5]triazines / Dialkylarylamines / Aniline and substituted anilines / 1,3,5-triazine-2,4-diamines / N-alkylpiperazines / 1,3,5-triazines / Pyrazoles / Heteroaromatic compounds / Trialkylamines
show 5 more
Substituents
N-arylpiperazine / Pyrazolo[1,5-a][1,3,5]triazine / Pyrazolotriazine / 2,4-diamine-s-triazine / Dialkylarylamine / Aniline or substituted anilines / Amino-1,3,5-triazine / Aminotriazine / N-alkylpiperazine / Triazine
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
Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
Gene Name
CSNK2A1
Uniprot ID
P68400
Uniprot Name
Casein kinase II subunit alpha
Molecular Weight
45143.25 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 15:31 / Updated on December 01, 2017 16:03