5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
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Identification
- Generic Name
- 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
- DrugBank Accession Number
- DB08531
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 370.235
Monoisotopic: 369.054800855 - Chemical Formula
- C18H13Cl2N5
- 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 / Dichlorobenzenes / Secondary alkylarylamines / Aminopyrimidines and derivatives / Pyridines and derivatives / Aryl chlorides / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds show 2 more
- Substituents
- 1,2-dichlorobenzene / 4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole show 17 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
- CVYWYUAQFJMLEO-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2
- IUPAC Name
- 5-(2,3-dichlorophenyl)-N-[(pyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
- SMILES
- ClC1=CC=CC(=C1Cl)C1=NC2=CC=NN2C(NCC2=CC=NC=C2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 21066087
- PubChem Substance
- 99445002
- ChemSpider
- 19872582
- ChEMBL
- CHEMBL403350
- ZINC
- ZINC000028957172
- PDBe Ligand
- SC8
- PDB Entries
- 2r3f
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 0.0034 mg/mL ALOGPS logP 3.92 ALOGPS logP 3.96 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) 5.02 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 110.05 m3·mol-1 Chemaxon Polarizability 37.34 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 + 0.9702 Caco-2 permeable + 0.6254 P-glycoprotein substrate Non-substrate 0.7185 P-glycoprotein inhibitor I Non-inhibitor 0.7871 P-glycoprotein inhibitor II Inhibitor 0.8438 Renal organic cation transporter Non-inhibitor 0.5729 CYP450 2C9 substrate Non-substrate 0.8417 CYP450 2D6 substrate Non-substrate 0.8755 CYP450 3A4 substrate Substrate 0.5228 CYP450 1A2 substrate Inhibitor 0.9147 CYP450 2C9 inhibitor Inhibitor 0.6859 CYP450 2D6 inhibitor Non-inhibitor 0.6654 CYP450 2C19 inhibitor Inhibitor 0.8835 CYP450 3A4 inhibitor Inhibitor 0.628 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9394 Ames test Non AMES toxic 0.6882 Carcinogenicity Non-carcinogens 0.7291 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2290 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8327 hERG inhibition (predictor II) Non-inhibitor 0.7139
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-07cd6e59596b2af28ab1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-a90276f345055e09fca1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1029000000-6b1b2125b975e44099b7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-2ac912860d3d3517af17 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1249000000-2bdf3cc23179211bb14e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-9646000000-ddb8c65bf53d4360e9b5 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]- 180.11453 predictedDeepCCS 1.0 (2019) [M+H]+ 182.47255 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.2022 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