2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide

Identification

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Name
2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide
Accession Number
DB08026
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: 365.4322
Monoisotopic: 365.196408393
Chemical Formula
C19H23N7O
InChI Key
AJLILYAPRHIFAS-UHFFFAOYSA-N
InChI
InChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)
IUPAC Name
2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide
SMILES
CNC(=O)CN1CCC(CC1)NC1=NC(=CC=N1)C1=CN=C2C=CC=CN12

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 10Not 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
24801863
PubChem Substance
99444497
ChemSpider
22377451
BindingDB
50271524
ChEMBL
CHEMBL485323
HET
JNO
PDB Entries
3cgo

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 Solubility0.0206 mg/mLALOGPS
logP1.83ALOGPS
logP-0.14ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)14.82ChemAxon
pKa (Strongest Basic)7.08ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.45 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity105.64 m3·mol-1ChemAxon
Polarizability39.54 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+0.7966
Caco-2 permeable-0.6323
P-glycoprotein substrateSubstrate0.8485
P-glycoprotein inhibitor IInhibitor0.8453
P-glycoprotein inhibitor IINon-inhibitor0.7056
Renal organic cation transporterInhibitor0.5472
CYP450 2C9 substrateNon-substrate0.8132
CYP450 2D6 substrateNon-substrate0.5465
CYP450 3A4 substrateSubstrate0.6897
CYP450 1A2 substrateNon-inhibitor0.7735
CYP450 2C9 inhibitorNon-inhibitor0.7309
CYP450 2D6 inhibitorNon-inhibitor0.8819
CYP450 2C19 inhibitorNon-inhibitor0.743
CYP450 3A4 inhibitorNon-inhibitor0.8836
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6422
Ames testNon AMES toxic0.7871
CarcinogenicityNon-carcinogens0.9223
BiodegradationNot ready biodegradable0.9895
Rat acute toxicity2.6089 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6697
hERG inhibition (predictor II)Inhibitor0.7967
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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
Imidazopyridines / Imidazo[1,2-a]pyridines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Pyridines and derivatives / Piperidines / N-substituted imidazoles / Heteroaromatic compounds / Trialkylamines / Secondary carboxylic acid amides
show 5 more
Substituents
Alpha-amino acid amide / Imidazopyridine / Imidazo[1,2-a]pyridine / Aminopyrimidine / Secondary aliphatic/aromatic amine / N-substituted imidazole / Piperidine / Pyridine / Pyrimidine / Azole
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Map kinase kinase activity
Specific Function
Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
Gene Name
MAPK10
Uniprot ID
P53779
Uniprot Name
Mitogen-activated protein kinase 10
Molecular Weight
52585.015 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 15:27 / Updated on December 02, 2019 08:00