TRIAZOLOPYRIMIDINE
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Identification
- Generic Name
- TRIAZOLOPYRIMIDINE
- DrugBank Accession Number
- DB04669
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 382.237
Monoisotopic: 381.046332125 - Chemical Formula
- C17H14BrN6
- 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
- Triazolopyrimidines / Secondary alkylarylamines / Bromobenzenes / Aminopyrimidines and derivatives / Pyridines and derivatives / Aryl bromides / Triazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- 1,2,4-triazole / 4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organobromine compound, aminoalkylpyridine, triazolopyrimidines (CHEBI:47355)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YWBFPKPWMSWWEA-UHFFFAOYSA-O
- InChI
- InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
- IUPAC Name
- 7-(3-bromophenyl)-5-{[(pyridin-4-yl)methyl]amino}-3H-4lambda5-[1,2,4]triazolo[1,5-a]pyrimidin-4-ylium
- SMILES
- BrC1=CC=CC(=C1)C1=NC2=[N+](NC=N2)C(NCC2=CC=NC=C2)=C1
References
- Synthesis Reference
Nicole Bru-Magniez, Eric Nicolai, Jean-Marie Teulon, "Triazolopyrimidine derivatives which are angiotensin II receptor antagonists processes for preparing them and pharmaceutical compositions containing them." U.S. Patent US5217973, issued March, 1964.
US5217973- General References
- Not Available
- External Links
- PDB Entries
- 2c69
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 0.00529 mg/mL ALOGPS logP 0.7 ALOGPS logP -0.28 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 18.8 Chemaxon pKa (Strongest Basic) 5.02 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 70.59 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 117.91 m3·mol-1 Chemaxon Polarizability 36.25 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 + 0.9748 Blood Brain Barrier + 0.9455 Caco-2 permeable - 0.5096 P-glycoprotein substrate Non-substrate 0.6098 P-glycoprotein inhibitor I Non-inhibitor 0.8708 P-glycoprotein inhibitor II Non-inhibitor 0.5653 Renal organic cation transporter Non-inhibitor 0.6254 CYP450 2C9 substrate Non-substrate 0.8951 CYP450 2D6 substrate Non-substrate 0.8356 CYP450 3A4 substrate Non-substrate 0.574 CYP450 1A2 substrate Inhibitor 0.8209 CYP450 2C9 inhibitor Non-inhibitor 0.7096 CYP450 2D6 inhibitor Non-inhibitor 0.7801 CYP450 2C19 inhibitor Inhibitor 0.5374 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8303 Ames test Non AMES toxic 0.6724 Carcinogenicity Non-carcinogens 0.8114 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5969 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6942 hERG inhibition (predictor II) Non-inhibitor 0.6343
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]- 174.95961 predictedDeepCCS 1.0 (2019) [M+H]+ 177.31761 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.17665 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 11, 2007 17:49 / Updated at June 12, 2020 16:52