You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Accession NumberDB08360
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: 348.405
Monoisotopic: 348.18109268
Chemical FormulaC18H20N8
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentN-arylpiperazines
Alternative Parents
Substituents
  • N-arylpiperazine
  • Pyrazolotriazine
  • Dialkylarylamine
  • N-alkylpiperazine
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Secondary amine
  • Nitrile
  • Carbonitrile
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 serine or threonine. Regulates numerous cellular processes, such as cell cycle progression, apoptosis and transcription, as well as viral infection. May act as a regulatory node which integrates and coor...
Gene Name:
CSNK2A1
Uniprot ID:
P68400
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 ]
Comments
comments powered by Disqus
Drug created on September 15, 2010 15:31 / Updated on August 17, 2016 12:24