2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
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Identification
- Generic Name
- 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
- DrugBank Accession Number
- DB08353
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 347.4169
Monoisotopic: 347.185843707 - Chemical Formula
- C19H21N7
- 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 / Heteroaromatic compounds / Nitriles / Azacyclic compounds show 2 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 15 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
- NCVMTHVSAJMOPI-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)
- IUPAC Name
- 2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
- SMILES
- N#CC1=C2N=C(NCC3CCCCC3)N=C(NC3=CC=CC=C3)N2N=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24779675
- PubChem Substance
- 99444824
- ChemSpider
- 22377930
- BindingDB
- 50214460
- ChEMBL
- CHEMBL438303
- ZINC
- ZINC000016052397
- PDBe Ligand
- P44
- PDB Entries
- 2pvj
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 0.024 mg/mL ALOGPS logP 3.9 ALOGPS logP 4.21 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 14.16 Chemaxon pKa (Strongest Basic) 0.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 90.93 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 112.51 m3·mol-1 Chemaxon Polarizability 37.83 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 + 0.917 Caco-2 permeable - 0.5905 P-glycoprotein substrate Non-substrate 0.5484 P-glycoprotein inhibitor I Non-inhibitor 0.6316 P-glycoprotein inhibitor II Inhibitor 0.9151 Renal organic cation transporter Inhibitor 0.5759 CYP450 2C9 substrate Non-substrate 0.8778 CYP450 2D6 substrate Non-substrate 0.7935 CYP450 3A4 substrate Non-substrate 0.6395 CYP450 1A2 substrate Inhibitor 0.6748 CYP450 2C9 inhibitor Non-inhibitor 0.6743 CYP450 2D6 inhibitor Non-inhibitor 0.6694 CYP450 2C19 inhibitor Non-inhibitor 0.7357 CYP450 3A4 inhibitor Non-inhibitor 0.8783 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5958 Ames test Non AMES toxic 0.6698 Carcinogenicity Non-carcinogens 0.9005 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5848 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6694 hERG inhibition (predictor II) Non-inhibitor 0.6164
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-a47a0937231fe15288e1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0019000000-9550293335517b8e3b87 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-c416d7e1db740d217ee4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uds-1395000000-7915e88a5492682fca5e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-2095000000-93a4deb1097eee23f609 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-1960000000-d8cb976834dbdafb9a10 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]- 182.2074 predictedDeepCCS 1.0 (2019) [M+H]+ 184.56538 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.55917 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