Identification
Name3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
Accession NumberDB08533
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 239.2758
Monoisotopic: 239.117095441
Chemical FormulaC13H13N5
InChI KeyLXRVAGIYXNQOKP-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8H,9H2,1H3,(H,15,16)
IUPAC Name
3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
SMILES
CC1=CN=C2N1C=CN=C2NCC1=CC=NC=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cyclin-dependent kinase 2ProteinunknownNot AvailableHumanP24941 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0432 mg/mLALOGPS
logP1.43ALOGPS
logP0.32ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.1ChemAxon
pKa (Strongest Basic)5.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.11 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.89 m3·mol-1ChemAxon
Polarizability25.84 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9932
Blood Brain Barrier+0.9757
Caco-2 permeable+0.5633
P-glycoprotein substrateNon-substrate0.5671
P-glycoprotein inhibitor INon-inhibitor0.8525
P-glycoprotein inhibitor IIInhibitor0.6921
Renal organic cation transporterNon-inhibitor0.5423
CYP450 2C9 substrateNon-substrate0.8039
CYP450 2D6 substrateNon-substrate0.8204
CYP450 3A4 substrateNon-substrate0.6579
CYP450 1A2 substrateInhibitor0.9528
CYP450 2C9 inhibitorNon-inhibitor0.9233
CYP450 2D6 inhibitorInhibitor0.7061
CYP450 2C19 inhibitorInhibitor0.6774
CYP450 3A4 inhibitorNon-inhibitor0.5982
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8834
Ames testAMES toxic0.889
CarcinogenicityNon-carcinogens0.8749
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5815 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8166
hERG inhibition (predictor II)Non-inhibitor0.6186
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassImidazopyrazines
Direct ParentImidazopyrazines
Alternative ParentsSecondary alkylarylamines / Aminopyrazines / Pyridines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
SubstituentsImidazopyrazine / Aminopyrazine / Secondary aliphatic/aromatic amine / N-substituted imidazole / Pyrazine / Pyridine / Imidolactam / Azole / Imidazole / Heteroaromatic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
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 June 11, 2017 21:18