3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine
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Identification
- Generic Name
- 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine
- DrugBank Accession Number
- DB08536
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 380.241
Monoisotopic: 379.04325812 - Chemical Formula
- C18H14BrN5
- 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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- Pyrazolopyridines / Secondary alkylarylamines / Aminopyridines and derivatives / Pyrimidines and pyrimidine derivatives / Benzene and substituted derivatives / Aryl bromides / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds show 2 more
- Substituents
- 4-phenylpyridine / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Benzenoid / Heteroaromatic compound show 12 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
- IBUPHWYGVDAASU-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2
- IUPAC Name
- 3-bromo-5-phenyl-N-[(pyrimidin-5-yl)methyl]pyrazolo[1,5-a]pyridin-7-amine
- SMILES
- BrC1=C2C=C(C=C(NCC3=CN=CN=C3)N2N=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10317619
- PubChem Substance
- 99445007
- ChemSpider
- 8493083
- ZINC
- ZINC000024930139
- PDBe Ligand
- SCQ
- PDB Entries
- 2r3k
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 0.00577 mg/mL ALOGPS logP 3.09 ALOGPS logP 3.28 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 1.49 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.11 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 109.46 m3·mol-1 Chemaxon Polarizability 36.51 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 + 0.9738 Caco-2 permeable + 0.5662 P-glycoprotein substrate Non-substrate 0.7116 P-glycoprotein inhibitor I Non-inhibitor 0.8086 P-glycoprotein inhibitor II Inhibitor 0.8398 Renal organic cation transporter Non-inhibitor 0.5736 CYP450 2C9 substrate Non-substrate 0.8775 CYP450 2D6 substrate Non-substrate 0.8607 CYP450 3A4 substrate Non-substrate 0.5482 CYP450 1A2 substrate Inhibitor 0.9545 CYP450 2C9 inhibitor Inhibitor 0.5631 CYP450 2D6 inhibitor Non-inhibitor 0.7285 CYP450 2C19 inhibitor Inhibitor 0.8645 CYP450 3A4 inhibitor Non-inhibitor 0.563 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9397 Ames test Non AMES toxic 0.5916 Carcinogenicity Non-carcinogens 0.7558 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3801 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8831 hERG inhibition (predictor II) Non-inhibitor 0.6936
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0w2c-4069000000-ad2ad73da05118efbff7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-913c1307270f26e8f192 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-4009000000-729dac1935ace0045b4e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-327a15ee8c47e0374e70 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ef2cb31617073e7e9316 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-8110bc3f432feca0550e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0095000000-fcce3f3167af3a9cbb3f 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]- 174.02739 predictedDeepCCS 1.0 (2019) [M+H]+ 176.38538 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.85576 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 21:32 / Updated at June 12, 2020 16:52