3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide
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Identification
- Generic Name
- 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide
- DrugBank Accession Number
- DB07179
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 410.267
Monoisotopic: 409.053822806 - Chemical Formula
- C19H16BrN5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 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 phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Phenylpyrimidines
- Alternative Parents
- Pyrazolo[1,5-a]pyrimidines / Toluenes / Secondary alkylarylamines / Aminopyrimidines and derivatives / Pyridinium derivatives / Aryl bromides / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- 4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / 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
- DXUJQXZHHGJMFM-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3
- IUPAC Name
- 3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate
- SMILES
- CC1=C(C=CC=C1)C1=NC2=C(Br)C=NN2C(NCC2=C[N+]([O-])=CC=C2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11304412
- PubChem Substance
- 99443650
- ChemSpider
- 9479388
- ChEMBL
- CHEMBL249334
- ZINC
- ZINC000024931709
- PDBe Ligand
- 5SC
- PDB Entries
- 2r3q
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 0.00318 mg/mL ALOGPS logP 3.07 ALOGPS logP 2.78 Chemaxon logS -5.1 ALOGPS pKa (Strongest Basic) 1.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 69.16 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 116.42 m3·mol-1 Chemaxon Polarizability 39.56 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 + 0.9966 Blood Brain Barrier + 0.9756 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.6052 P-glycoprotein inhibitor I Non-inhibitor 0.77 P-glycoprotein inhibitor II Inhibitor 0.7871 Renal organic cation transporter Non-inhibitor 0.7158 CYP450 2C9 substrate Non-substrate 0.74 CYP450 2D6 substrate Non-substrate 0.8125 CYP450 3A4 substrate Substrate 0.5691 CYP450 1A2 substrate Inhibitor 0.8165 CYP450 2C9 inhibitor Inhibitor 0.5559 CYP450 2D6 inhibitor Non-inhibitor 0.8524 CYP450 2C19 inhibitor Inhibitor 0.6465 CYP450 3A4 inhibitor Inhibitor 0.5929 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9184 Ames test AMES toxic 0.5283 Carcinogenicity Non-carcinogens 0.8198 Biodegradation Not ready biodegradable 0.995 Rat acute toxicity 2.5089 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.632 hERG inhibition (predictor II) Non-inhibitor 0.6143
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 175.9875 predictedDeepCCS 1.0 (2019) [M+H]+ 179.81487 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.38016 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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 21:19 / Updated at June 12, 2020 16:52