6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

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
Weight
Average: 319.3357
Monoisotopic: 319.123323678
Chemical Formula
C18H14FN5
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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

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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
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Substituents
Amine/Aminopyrazine/Aromatic heteropolycyclic compound/Aryl fluoride/Aryl halide/Azacycle/Azole/Benzenoid/Fluorobenzene/Halobenzene
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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
PubChem Compound
46937158
PubChem Substance
99445003
ChemSpider
22378185
ZINC
ZINC000033295983
PDBe Ligand
SC9
PDB Entries
2r3g

Clinical Trials

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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
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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
  1. 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