5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
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Identification
- Generic Name
- 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
- DrugBank Accession Number
- DB07065
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 427.31
Monoisotopic: 426.022120518 - Chemical Formula
- C19H12Cl2N6S
- 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 / Aryl thioethers / Secondary alkylarylamines / Aminopyrimidines and derivatives / Pyridines and derivatives / Aryl chlorides / Pyrazoles / Heteroaromatic compounds / Thiocyanates show 5 more
- Substituents
- 1,2-dichlorobenzene / 4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl thioether / Azacycle show 21 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
- AHPKUZJCNHGFQA-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
- IUPAC Name
- {[5-(2,3-dichlorophenyl)-7-{[(pyridin-4-yl)methyl]amino}pyrazolo[1,5-a]pyrimidin-3-yl]sulfanyl}formonitrile
- SMILES
- ClC1=C(Cl)C(=CC=C1)C1=NC2=C(SC#N)C=NN2C(NCC2=CC=NC=C2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44629555
- PubChem Substance
- 99443536
- ChemSpider
- 22376271
- ZINC
- ZINC000033295963
- PDBe Ligand
- 3SC
- PDB Entries
- 2r3p
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 0.0076 mg/mL ALOGPS logP 4.6 ALOGPS logP 4.26 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 5.02 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 78.9 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 123.92 m3·mol-1 Chemaxon Polarizability 42.17 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 + 0.9958 Blood Brain Barrier + 0.9411 Caco-2 permeable + 0.5468 P-glycoprotein substrate Non-substrate 0.8091 P-glycoprotein inhibitor I Non-inhibitor 0.6899 P-glycoprotein inhibitor II Inhibitor 0.8926 Renal organic cation transporter Non-inhibitor 0.5844 CYP450 2C9 substrate Non-substrate 0.8326 CYP450 2D6 substrate Non-substrate 0.8474 CYP450 3A4 substrate Non-substrate 0.5089 CYP450 1A2 substrate Inhibitor 0.9359 CYP450 2C9 inhibitor Inhibitor 0.8459 CYP450 2D6 inhibitor Non-inhibitor 0.8127 CYP450 2C19 inhibitor Inhibitor 0.885 CYP450 3A4 inhibitor Inhibitor 0.8327 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9574 Ames test Non AMES toxic 0.5701 Carcinogenicity Non-carcinogens 0.7544 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2334 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9297 hERG inhibition (predictor II) Non-inhibitor 0.7152
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-2000900000-80516356156b423848b9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-06a673ebd95605216a11 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-054k-3009100000-f55dbae1ab5cc16ba16d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-9264695c319142c7e0d9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9203000000-a8a5bfd74970ed2a27e0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-016r-4039300000-99160c29deefba450456 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]- 188.94179 predictedDeepCCS 1.0 (2019) [M+H]+ 191.29979 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.84492 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 21:18 / Updated at June 12, 2020 16:52