2-Amino-6-Chloropyrazine
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Identification
- Generic Name
- 2-Amino-6-Chloropyrazine
- DrugBank Accession Number
- DB02297
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 129.548
Monoisotopic: 129.00937485 - Chemical Formula
- C4H4ClN3
- 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 aminopyrazines. These are organic compounds containing an amino group attached to a pyrazine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrazines
- Direct Parent
- Aminopyrazines
- Alternative Parents
- Imidolactams / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrazine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Organic nitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- CVL0CMW8XR
- CAS number
- Not Available
- InChI Key
- JTPXVCKCLBROOJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)
- IUPAC Name
- 6-chloropyrazin-2-amine
- SMILES
- NC1=CN=CC(Cl)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 118458
- PubChem Substance
- 46505223
- ChemSpider
- 105877
- BindingDB
- 24626
- ChEMBL
- CHEMBL191632
- ZINC
- ZINC000001101988
- PDBe Ligand
- CIG
- PDB Entries
- 1wcc
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 55.9 mg/mL ALOGPS logP 0.63 ALOGPS logP 0.13 Chemaxon logS -0.37 ALOGPS pKa (Strongest Acidic) 19.58 Chemaxon pKa (Strongest Basic) 0.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 51.8 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 32.62 m3·mol-1 Chemaxon Polarizability 11.25 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9575 Blood Brain Barrier + 0.9737 Caco-2 permeable + 0.7801 P-glycoprotein substrate Non-substrate 0.7907 P-glycoprotein inhibitor I Non-inhibitor 0.9873 P-glycoprotein inhibitor II Non-inhibitor 0.9937 Renal organic cation transporter Non-inhibitor 0.8568 CYP450 2C9 substrate Non-substrate 0.9062 CYP450 2D6 substrate Non-substrate 0.9007 CYP450 3A4 substrate Non-substrate 0.7886 CYP450 1A2 substrate Non-inhibitor 0.8226 CYP450 2C9 inhibitor Non-inhibitor 0.9354 CYP450 2D6 inhibitor Non-inhibitor 0.9525 CYP450 2C19 inhibitor Non-inhibitor 0.8288 CYP450 3A4 inhibitor Non-inhibitor 0.9346 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8889 Ames test Non AMES toxic 0.6808 Carcinogenicity Non-carcinogens 0.8822 Biodegradation Not ready biodegradable 0.9951 Rat acute toxicity 2.7244 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.945 hERG inhibition (predictor II) Non-inhibitor 0.9236
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-7900000000-78ed202d7d7e0ceb8782 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-b6a28b1c7cd0368c0197 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-63194830b850a2f09251 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-199ae402336771dd0512 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gvo-9200000000-b39fd09c1a2d394d43c1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-74024c249d5da415538e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-9468d81148f028c88c67 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]- 120.717224 predictedDeepCCS 1.0 (2019) [M+H]+ 123.678 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.25941 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
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14