3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
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Identification
- Generic Name
- 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
- DrugBank Accession Number
- DB08539
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 341.4091
Monoisotopic: 341.164045633 - Chemical Formula
- C21H19N5
- 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 / Secondary alkylarylamines / Aminopyrimidines and derivatives / Pyridines and derivatives / Benzene and substituted derivatives / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CCDIUVLNHCGSMH-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2
- IUPAC Name
- 3-cyclopropyl-5-phenyl-N-[(pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
- SMILES
- C(NC1=CC(=NC2=C(C=NN12)C1CC1)C1=CC=CC=C1)C1=CN=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10042950
- PubChem Substance
- 99445010
- ChemSpider
- 8218514
- ChEMBL
- CHEMBL249736
- ZINC
- ZINC000028958727
- PDBe Ligand
- SCZ
- PDB Entries
- 2r3n
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 0.00794 mg/mL ALOGPS logP 3.99 ALOGPS logP 3.54 Chemaxon logS -4.6 ALOGPS pKa (Strongest Basic) 4.82 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 5 Chemaxon Refractivity 112.83 m3·mol-1 Chemaxon Polarizability 38.5 Å3 Chemaxon Number of Rings 5 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 + 0.9725 Caco-2 permeable + 0.5695 P-glycoprotein substrate Non-substrate 0.6829 P-glycoprotein inhibitor I Non-inhibitor 0.859 P-glycoprotein inhibitor II Inhibitor 0.7545 Renal organic cation transporter Non-inhibitor 0.5675 CYP450 2C9 substrate Non-substrate 0.8206 CYP450 2D6 substrate Non-substrate 0.8273 CYP450 3A4 substrate Non-substrate 0.5975 CYP450 1A2 substrate Inhibitor 0.9551 CYP450 2C9 inhibitor Non-inhibitor 0.8266 CYP450 2D6 inhibitor Non-inhibitor 0.7486 CYP450 2C19 inhibitor Inhibitor 0.7017 CYP450 3A4 inhibitor Non-inhibitor 0.521 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8948 Ames test AMES toxic 0.5499 Carcinogenicity Non-carcinogens 0.7953 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5444 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8695 hERG inhibition (predictor II) Non-inhibitor 0.7856
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-62f910315202771926a6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0029000000-8672f88a2c5b20e00d95 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-aaa3686a1ba32980766d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0039000000-d04d94e05f79b521748d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02tc-2689000000-e3d6599aefc455a2ae85 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-0894000000-a74756959ee0ef661d57 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]- 177.93938 predictedDeepCCS 1.0 (2019) [M+H]+ 180.29738 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.41914 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