Identification
Name2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Accession NumberDB08354
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 375.814
Monoisotopic: 375.09992119
Chemical FormulaC19H14ClN7
InChI KeyQCVULERVJOYHCP-UHFFFAOYSA-N
InChI
InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)
IUPAC Name
2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILES
ClC1=CC=C(CNC2=NC3=C(C=NN3C(NC3=CC=CC=C3)=N2)C#N)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Casein kinase II subunit alphaProteinunknownNot AvailableHumanP68400 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0156 mg/mLALOGPS
logP3.45ALOGPS
logP4.43ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.26ChemAxon
pKa (Strongest Basic)1.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area90.93 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity116.19 m3·mol-1ChemAxon
Polarizability37.94 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+0.9222
Caco-2 permeable+0.5265
P-glycoprotein substrateNon-substrate0.6805
P-glycoprotein inhibitor INon-inhibitor0.7929
P-glycoprotein inhibitor IIInhibitor0.8988
Renal organic cation transporterNon-inhibitor0.5452
CYP450 2C9 substrateNon-substrate0.8818
CYP450 2D6 substrateNon-substrate0.8621
CYP450 3A4 substrateNon-substrate0.5599
CYP450 1A2 substrateInhibitor0.8973
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.7978
CYP450 2C19 inhibitorInhibitor0.6188
CYP450 3A4 inhibitorNon-inhibitor0.5233
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6902
Ames testNon AMES toxic0.7048
CarcinogenicityNon-carcinogens0.7867
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7571 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5392
hERG inhibition (predictor II)Non-inhibitor0.7833
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 2-benzylamino-s-triazines. These are aromatic heterocyclic compounds containing a S-triazine ring, which is N-substituted at the 2-position with a benzylamine.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassTriazines
Direct Parent2-benzylamino-s-triazines
Alternative ParentsPyrazolotriazines / Pyrazolo[1,5-a][1,3,5]triazines / 1,3,5-triazine-2,4-diamines / Aniline and substituted anilines / Benzylamines / Secondary alkylarylamines / Chlorobenzenes / 1,3,5-triazines / Aryl chlorides / Pyrazoles
Substituents2-benzylamino-s-triazine / Pyrazolo[1,5-a][1,3,5]triazine / Pyrazolotriazine / 2,4-diamine-s-triazine / Benzylamine / Aniline or substituted anilines / Chlorobenzene / Secondary aliphatic/aromatic amine / Halobenzene / Aryl chloride
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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
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 June 11, 2017 21:16