N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE
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Identification
- Generic Name
- N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE
- DrugBank Accession Number
- DB08340
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 302.3333
Monoisotopic: 302.127994478 - Chemical Formula
- C17H14N6
- 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 / 1,3,5-triazines / Pyrazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- 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
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LLYYAUZAGCZEKV-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)
- IUPAC Name
- N2,N4-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
- SMILES
- N(C1=CC=CC=C1)C1=NC2=CC=NN2C(NC2=CC=CC=C2)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24779674
- PubChem Substance
- 99444811
- ChemSpider
- 22377916
- BindingDB
- 50214472
- ChEMBL
- CHEMBL231095
- ZINC
- ZINC000016052396
- PDBe Ligand
- P19
- PDB Entries
- 2pvh
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 0.0147 mg/mL ALOGPS logP 3.51 ALOGPS logP 4.21 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 12.22 Chemaxon pKa (Strongest Basic) 1.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 67.14 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 99.34 m3·mol-1 Chemaxon Polarizability 32.15 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 + 0.9236 Caco-2 permeable + 0.6372 P-glycoprotein substrate Non-substrate 0.6908 P-glycoprotein inhibitor I Non-inhibitor 0.8224 P-glycoprotein inhibitor II Non-inhibitor 0.6023 Renal organic cation transporter Non-inhibitor 0.7296 CYP450 2C9 substrate Non-substrate 0.87 CYP450 2D6 substrate Non-substrate 0.8816 CYP450 3A4 substrate Non-substrate 0.6691 CYP450 1A2 substrate Inhibitor 0.8881 CYP450 2C9 inhibitor Non-inhibitor 0.8188 CYP450 2D6 inhibitor Non-inhibitor 0.9322 CYP450 2C19 inhibitor Non-inhibitor 0.6546 CYP450 3A4 inhibitor Non-inhibitor 0.7786 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5201 Ames test Non AMES toxic 0.7171 Carcinogenicity Non-carcinogens 0.8797 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3538 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7997 hERG inhibition (predictor II) Non-inhibitor 0.8574
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fa9-3592000000-7c63c2480cf4d802d991 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-1bf267d5a8e4e88bb59b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-4d460ffe98c8908b9778 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0109000000-26ac39d48da74b213623 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-6b8e236b061fce239809 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-1933000000-3d01883dc40349c04454 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0wmr-0590000000-096761f791dce58ec755 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]- 165.47812 predictedDeepCCS 1.0 (2019) [M+H]+ 167.8361 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.92928 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