4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
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Identification
- Generic Name
- 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
- DrugBank Accession Number
- DB08345
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 345.3613
Monoisotopic: 345.145041525 - Chemical Formula
- C17H15N9
- 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 pyrazolotriazines. These are compounds containing a pyrazolotriazine skeleton, which consists of a pyrazole fused to a triazine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Triazine is a 6-membered ring consisting of three carbon atoms and three nitrogen centers.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrazolotriazines
- Sub Class
- Not Available
- Direct Parent
- Pyrazolotriazines
- Alternative Parents
- Pyrazolo[1,5-a][1,3,5]triazines / Aniline and substituted anilines / 1,3,5-triazine-2,4-diamines / Secondary alkylarylamines / N-aliphatic s-triazines / 1,3,5-triazines / Pyrazoles / Imidazoles / Heteroaromatic compounds / Nitriles show 3 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 16 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
- IWUUKHQIKFHWIW-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
- IUPAC Name
- 4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
- SMILES
- N#CC1=C2N=C(NC3=CC=CC=C3)N=C(NCCC3=CN=CN3)N2N=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24779678
- PubChem Substance
- 99444816
- ChemSpider
- 22377920
- BindingDB
- 50214475
- ChEMBL
- CHEMBL389767
- ZINC
- ZINC000016052401
- PDBe Ligand
- P29
- PDB Entries
- 2pvm
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 0.0591 mg/mL ALOGPS logP 1.53 ALOGPS logP 1.68 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 12.07 Chemaxon pKa (Strongest Basic) 7.29 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 119.61 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 109.08 m3·mol-1 Chemaxon Polarizability 35.43 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8904 Caco-2 permeable - 0.5458 P-glycoprotein substrate Non-substrate 0.5255 P-glycoprotein inhibitor I Non-inhibitor 0.6165 P-glycoprotein inhibitor II Inhibitor 0.8146 Renal organic cation transporter Inhibitor 0.5726 CYP450 2C9 substrate Non-substrate 0.88 CYP450 2D6 substrate Non-substrate 0.792 CYP450 3A4 substrate Non-substrate 0.5916 CYP450 1A2 substrate Inhibitor 0.894 CYP450 2C9 inhibitor Non-inhibitor 0.6963 CYP450 2D6 inhibitor Non-inhibitor 0.6044 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Non-inhibitor 0.6673 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5096 Ames test Non AMES toxic 0.6978 Carcinogenicity Non-carcinogens 0.8628 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6175 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.522 hERG inhibition (predictor II) Non-inhibitor 0.7191
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0059000000-73364b38991f07a41adf Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-b3ff5dc0b65c8674702c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-6a7882d296665ca78b06 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-0290000000-4a421d84055b52bf40a1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gdr-0196000000-29d326602a8bc039e6e4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0aou-1940000000-8cd217442ce8215a3997 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]- 176.07253 predictedDeepCCS 1.0 (2019) [M+H]+ 178.43051 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.31555 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 21:30 / Updated at June 12, 2020 16:52