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

Identification

Name
2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Accession Number
DB08354
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: 375.814
Monoisotopic: 375.09992119
Chemical Formula
C19H14ClN7
InChI Key
QCVULERVJOYHCP-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

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
24779676
PubChem Substance
99444825
ChemSpider
22377931
BindingDB
50214465
ChEMBL
CHEMBL230347
HET
P45
PDB Entries
2pvk

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 Solubility0.0156 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
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 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Triazines
Sub Class
Aminotriazines
Direct Parent
2-benzylamino-s-triazines
Alternative Parents
Pyrazolotriazines / 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
show 6 more
Substituents
2-benzylamino-s-triazine / Pyrazolo[1,5-a][1,3,5]triazine / Pyrazolotriazine / 2,4-diamine-s-triazine / Benzylamine / Aniline or substituted anilines / Chlorobenzene / Halobenzene / Secondary aliphatic/aromatic amine / Aryl chloride
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
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