3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

Identification

Generic Name
3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
DrugBank Accession Number
DB08533
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 239.2758
Monoisotopic: 239.117095441
Chemical Formula
C13H13N5
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHumans
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/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 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 / Aminopyrazines / Pyridines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aminopyrazine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidazopyrazine / Imidolactam
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LXRVAGIYXNQOKP-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-yl)methyl]imidazo[1,2-a]pyrazin-8-amine
SMILES
CC1=CN=C2N1C=CN=C2NCC1=CC=NC=C1

References

General References
Not Available
PubChem Compound
9991833
PubChem Substance
99445004
ChemSpider
8167415
ZINC
ZINC000003820150
PDBe Ligand
SCE
PDB Entries
2r3h

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0432 mg/mLALOGPS
logP1.43ALOGPS
logP0.32Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.06Chemaxon
pKa (Strongest Basic)5.09Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.11 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity71.89 m3·mol-1Chemaxon
Polarizability25.85 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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-06r6-6940000000-7db70fa5402c32ee2a15
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1090000000-98d55008a4960b7f4953
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-0690000000-319a0549cc6344abd98d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1900000000-b2c00554f3b4390cf7cf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-ebfccaa261e456a603fe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-5940000000-0517406ab0b68db85ff5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0563-9300000000-327baac4bfe791d40eb8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.1292
predicted
DeepCCS 1.0 (2019)
[M+H]+148.52477
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.48099
predicted
DeepCCS 1.0 (2019)

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
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. [Article]

Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52