2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
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Identification
- Generic Name
- 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
- DrugBank Accession Number
- DB08360
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 348.405
Monoisotopic: 348.18109268 - Chemical Formula
- C18H20N8
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase II subunit alpha Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- 1,3,5-triazine / 2,4-diamine-s-triazine / Amine / Amino-1,3,5-triazine / Aminotriazine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid show 18 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
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24779677
- PubChem Substance
- 99444831
- ChemSpider
- 22377932
- BindingDB
- 50214452
- ChEMBL
- CHEMBL230137
- ZINC
- ZINC000016052399
- PDBe Ligand
- P55
- PDB Entries
- 2pvl
Clinical Trials
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
Property Value Source Water Solubility 0.159 mg/mL ALOGPS logP 1.81 ALOGPS logP 2.94 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 14.88 Chemaxon pKa (Strongest Basic) 7.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 85.38 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 111.8 m3·mol-1 Chemaxon Polarizability 38.17 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9508 Caco-2 permeable + 0.5086 P-glycoprotein substrate Substrate 0.7375 P-glycoprotein inhibitor I Inhibitor 0.5 P-glycoprotein inhibitor II Inhibitor 0.7119 Renal organic cation transporter Inhibitor 0.6915 CYP450 2C9 substrate Non-substrate 0.8839 CYP450 2D6 substrate Non-substrate 0.742 CYP450 3A4 substrate Non-substrate 0.5208 CYP450 1A2 substrate Non-inhibitor 0.5766 CYP450 2C9 inhibitor Non-inhibitor 0.7504 CYP450 2D6 inhibitor Non-inhibitor 0.8394 CYP450 2C19 inhibitor Non-inhibitor 0.5187 CYP450 3A4 inhibitor Non-inhibitor 0.9474 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6934 Ames test Non AMES toxic 0.5242 Carcinogenicity Non-carcinogens 0.8308 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7927 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.8324 hERG inhibition (predictor II) Inhibitor 0.524
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-77a0ef385301fdefcaba Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-0193c76331fd42401205 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-7745e4d02428de26d1d5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0029000000-03d8b81f4bb96fb9ad20 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00fs-0197000000-45227ec7448eeaaeb847 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0kbf-1592000000-87eef2009eac57a39c4f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.57924 predictedDeepCCS 1.0 (2019) [M+H]+ 177.93724 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.26341 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein kinase II subunit alpha
- 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
- 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 at September 15, 2010 21:31 / Updated at June 12, 2020 16:52