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

Identification

Generic Name
2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
DrugBank Accession Number
DB08354
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 375.814
Monoisotopic: 375.09992119
Chemical Formula
C19H14ClN7
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot AvailableHumans
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

Adverse Effects
Medicalerrors
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
1,3,5-triazine / 2,4-diamine-s-triazine / 2-benzylamino-s-triazine / Amine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
24779676
PubChem Substance
99444825
ChemSpider
22377931
BindingDB
50214465
ChEMBL
CHEMBL230347
ZINC
ZINC000016052398
PDBe Ligand
P45
PDB Entries
2pvk

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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

Targets

Drugtargets
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Kind
Protein
Organism
Humans
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. [Article]

Drug created on September 15, 2010 21:31 / Updated on June 12, 2020 16:52