5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
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Identification
- Generic Name
- 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
- DrugBank Accession Number
- DB08139
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 235.673
Monoisotopic: 235.062473052 - Chemical Formula
- C10H10ClN5
- 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 pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrazolopyrimidines
- Sub Class
- Pyrazolo[1,5-a]pyrimidines
- Direct Parent
- Pyrazolo[1,5-a]pyrimidines
- Alternative Parents
- Secondary alkylarylamines / Halopyrimidines / Aminopyrimidines and derivatives / Aryl chlorides / Pyrazoles / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Organopnictogen compounds / Organochlorides show 1 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Carbonitrile / Halopyrimidine / Heteroaromatic compound show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LW4J8Q7HMC
- CAS number
- Not Available
- InChI Key
- HFTLYNKTSANXFA-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3
- IUPAC Name
- 5-chloro-7-[(propan-2-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
- SMILES
- CC(C)NC1=CC(Cl)=NC2=C(C=NN12)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24971312
- PubChem Substance
- 99444610
- ChemSpider
- 22377576
- BindingDB
- 24632
- ChEMBL
- CHEMBL458926
- ZINC
- ZINC000038993085
- PDBe Ligand
- LZB
- PDB Entries
- 2vtr
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 0.118 mg/mL ALOGPS logP 2.04 ALOGPS logP 1.67 Chemaxon logS -3.3 ALOGPS pKa (Strongest Basic) 0.27 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 66.01 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 73.98 m3·mol-1 Chemaxon Polarizability 23.43 Å3 Chemaxon Number of Rings 2 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 + 0.9097 Caco-2 permeable + 0.605 P-glycoprotein substrate Non-substrate 0.7701 P-glycoprotein inhibitor I Non-inhibitor 0.9002 P-glycoprotein inhibitor II Non-inhibitor 0.5295 Renal organic cation transporter Non-inhibitor 0.8087 CYP450 2C9 substrate Non-substrate 0.8598 CYP450 2D6 substrate Non-substrate 0.8945 CYP450 3A4 substrate Substrate 0.5391 CYP450 1A2 substrate Inhibitor 0.822 CYP450 2C9 inhibitor Non-inhibitor 0.6498 CYP450 2D6 inhibitor Non-inhibitor 0.9301 CYP450 2C19 inhibitor Inhibitor 0.5654 CYP450 3A4 inhibitor Non-inhibitor 0.9319 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.583 Ames test AMES toxic 0.6377 Carcinogenicity Non-carcinogens 0.803 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.8648 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8946 hERG inhibition (predictor II) Non-inhibitor 0.9128
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0zfu-9460000000-829ebfb098f216bcd5a2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-b9dc1cdf32346643b49d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-1669e926e641db6c97fb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-b9dc1cdf32346643b49d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gbi-6910000000-1e0eac4c8279a7674474 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2490000000-fe384599084fb10ac720 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-3900000000-351b690043650b15706d 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]- 147.40202 predictedDeepCCS 1.0 (2019) [M+H]+ 149.99406 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.05144 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 21:28 / Updated at June 12, 2020 16:52