N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE
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Identification
- Generic Name
- N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE
- DrugBank Accession Number
- DB08362
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 384.394
Monoisotopic: 384.144707174 - Chemical Formula
- C20H16N8O
- 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 acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Acetanilides
- Alternative Parents
- N-acetylarylamines / Pyrazolo[1,5-a][1,3,5]triazines / Pyrazolotriazines / 1,3,5-triazine-2,4-diamines / Aniline and substituted anilines / 1,3,5-triazines / Heteroaromatic compounds / Acetamides / Pyrazoles / Secondary carboxylic acid amides show 8 more
- Substituents
- 1,3,5-triazine / 2,4-diamine-s-triazine / Acetamide / Acetanilide / Amine / Amino acid or derivatives / Amino-1,3,5-triazine / Aminotriazine / Aniline or substituted anilines / Aromatic heteropolycyclic compound show 24 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
- QVKXQLGRDOMAGC-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
- IUPAC Name
- N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide
- SMILES
- CC(=O)NC1=CC=CC(NC2=NC3=C(C=NN3C(NC3=CC=CC=C3)=N2)C#N)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23656870
- PubChem Substance
- 99444833
- ChemSpider
- 22377934
- BindingDB
- 50214473
- ChEMBL
- CHEMBL230354
- ZINC
- ZINC000016052402
- PDBe Ligand
- P63
- PDB Entries
- 2pvn
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 0.035 mg/mL ALOGPS logP 2.71 ALOGPS logP 3.3 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 11.68 Chemaxon pKa (Strongest Basic) 0.065 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 120.03 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 119.92 m3·mol-1 Chemaxon Polarizability 40.06 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 + 0.9286 Caco-2 permeable + 0.5376 P-glycoprotein substrate Non-substrate 0.6972 P-glycoprotein inhibitor I Non-inhibitor 0.5548 P-glycoprotein inhibitor II Inhibitor 0.6157 Renal organic cation transporter Non-inhibitor 0.8276 CYP450 2C9 substrate Non-substrate 0.811 CYP450 2D6 substrate Non-substrate 0.8538 CYP450 3A4 substrate Non-substrate 0.5173 CYP450 1A2 substrate Inhibitor 0.6484 CYP450 2C9 inhibitor Non-inhibitor 0.6131 CYP450 2D6 inhibitor Non-inhibitor 0.9253 CYP450 2C19 inhibitor Non-inhibitor 0.6609 CYP450 3A4 inhibitor Non-inhibitor 0.7998 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5933 Ames test Non AMES toxic 0.5352 Carcinogenicity Non-carcinogens 0.8753 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5309 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.922 hERG inhibition (predictor II) Non-inhibitor 0.8657
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-838d4aea9a131dbbbbe0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-0009000000-2896658ac45710888156 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-f5f1bcde806eb5dec166 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-0009000000-f5a754348ef7571475b1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0239000000-4aacbe998f7210ea40ed Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0600-2975000000-98a7e08c5ae77cd5afd2 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]- 191.51431 predictedDeepCCS 1.0 (2019) [M+H]+ 193.8723 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.45842 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