Identification
- Generic Name
- 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
- DrugBank Accession Number
- DB08532
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine (DB08532)
- Weight
-
Average: 319.3357
Monoisotopic: 319.123323678 - Chemical Formula
- C18H14FN5
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
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Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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
- 食物Interactions
- Not Available
Categories
- Drug Categories
-
Not Available
- Chemical TaxonomyProvided byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrazines
- Sub Class
- Not Available
- Direct Parent
- Imidazopyrazines
- Alternative Parents
- Secondary alkylarylamines/Fluorobenzenes/Aminopyrazines/Pyridines and derivatives/N-substituted imidazoles/Imidolactams/Aryl fluorides/Heteroaromatic compounds/Azacyclic compounds/Organopnictogen compounds show 2 more
- Substituents
- Amine/Aminopyrazine/Aromatic heteropolycyclic compound/Aryl fluoride/Aryl halide/Azacycle/Azole/Benzenoid/Fluorobenzene/Halobenzene show 16 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
- WCNPGRRMPFCHEO-UHFFFAOYSA-N
- InChI
-
InChI=1S/C18H14FN5/c19-15-6-2-1-5-14(15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-3-7-20-10-13/h1-10,12H,11H2,(H,22,23)
- IUPAC Name
-
6-(2-fluorophenyl)-N-[(pyridin-3-yl)methyl]imidazo[1,2-a]pyrazin-8-amine
- SMILES
-
FC1=CC=CC=C1C1=CN2C=CN=C2C(NCC2=CC=CN=C2)=N1
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 46937158
- PubChem Substance
- 99445003
- ChemSpider
- 22378185
- ZINC
- ZINC000033295983
- PDBe Ligand
- SC9
- PDB Entries
- 2r3g
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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Phase Status Purpose Conditions Count
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 0.0178 mg/mL ALOGPS logP 3.18 ALOGPS logP 2.29 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 15.71 Chemaxon pKa (Strongest Basic) 4.86 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 91.72 m3·mol-1 Chemaxon Polarizability 33.2 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 + 0.9604 Caco-2 permeable + 0.6053 P-glycoprotein substrate Non-substrate 0.6711 P-glycoprotein inhibitor I Non-inhibitor 0.5356 P-glycoprotein inhibitor II Inhibitor 0.9122 Renal organic cation transporter Non-inhibitor 0.5717 CYP450 2C9 substrate Non-substrate 0.8675 CYP450 2D6 substrate Non-substrate 0.8575 CYP450 3A4 substrate Non-substrate 0.571 CYP450 1A2 substrate Inhibitor 0.9521 CYP450 2C9 inhibitor Inhibitor 0.5081 CYP450 2D6 inhibitor Inhibitor 0.8102 CYP450 2C19 inhibitor Inhibitor 0.9088 CYP450 3A4 inhibitor Inhibitor 0.7719 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9696 Ames test AMES toxic 0.606 Carcinogenicity Non-carcinogens 0.8277 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6101 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9362 hERG inhibition (predictor II) Inhibitor 0.6474
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- 分子量
- 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