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

Identification

Name
6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
Accession Number
DB08532
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 319.3357
Monoisotopic: 319.123323678
Chemical Formula
C18H14FN5
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-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
SMILES
FC1=CC=CC=C1C1=CN2C=CN=C2C(NCC2=CC=CN=C2)=N1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46937158
PubChem Substance
99445003
ChemSpider
22378185
HET
SC9
PDB Entries
2r3g

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0178 mg/mLALOGPS
logP3.18ALOGPS
logP2.29ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)15.74ChemAxon
pKa (Strongest Basic)4.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.11 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.72 m3·mol-1ChemAxon
Polarizability33.2 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9604
Caco-2 permeable+0.6053
P-glycoprotein substrateNon-substrate0.6711
P-glycoprotein inhibitor INon-inhibitor0.5356
P-glycoprotein inhibitor IIInhibitor0.9122
Renal organic cation transporterNon-inhibitor0.5717
CYP450 2C9 substrateNon-substrate0.8675
CYP450 2D6 substrateNon-substrate0.8575
CYP450 3A4 substrateNon-substrate0.571
CYP450 1A2 substrateInhibitor0.9521
CYP450 2C9 inhibitorInhibitor0.5081
CYP450 2D6 inhibitorInhibitor0.8102
CYP450 2C19 inhibitorInhibitor0.9088
CYP450 3A4 inhibitorInhibitor0.7719
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9696
Ames testAMES toxic0.606
CarcinogenicityNon-carcinogens0.8277
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6101 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9362
hERG inhibition (predictor II)Inhibitor0.6474
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Imidazopyrazine / Aminopyrazine / Fluorobenzene / Halobenzene / Secondary aliphatic/aromatic amine / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / N-substituted imidazole / Pyrazine
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  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. [PubMed:10592235]

Drug created on September 15, 2010 15:32 / Updated on December 01, 2017 16:06