N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine

Identification

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Name
N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine
Accession Number
DB08023
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: 307.3928
Monoisotopic: 307.179695697
Chemical Formula
C18H21N5
InChI Key
HYNNWLVWJXWXFO-UHFFFAOYSA-N
InChI
InChI=1S/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3
IUPAC Name
N-cyclohexyl-4-{imidazo[1,2-a]pyridin-3-yl}-N-methylpyrimidin-2-amine
SMILES
CN(C1CCCCC1)C1=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
24801862
PubChem Substance
99444494
ChemSpider
22377450
BindingDB
50271563
ChEBI
78508
ChEMBL
CHEMBL482708
HET
JNF
PDB Entries
3cgf

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 Solubility0.056 mg/mLALOGPS
logP4.16ALOGPS
logP3.38ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)5.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.32 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.63 m3·mol-1ChemAxon
Polarizability34.85 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+0.916
Caco-2 permeable+0.6383
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.5956
P-glycoprotein inhibitor IINon-inhibitor0.5397
Renal organic cation transporterInhibitor0.619
CYP450 2C9 substrateNon-substrate0.815
CYP450 2D6 substrateNon-substrate0.7169
CYP450 3A4 substrateNon-substrate0.5199
CYP450 1A2 substrateInhibitor0.7636
CYP450 2C9 inhibitorNon-inhibitor0.756
CYP450 2D6 inhibitorNon-inhibitor0.6979
CYP450 2C19 inhibitorNon-inhibitor0.7976
CYP450 3A4 inhibitorNon-inhibitor0.8568
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5595
Ames testNon AMES toxic0.527
CarcinogenicityNon-carcinogens0.9474
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6804 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7123
hERG inhibition (predictor II)Non-inhibitor0.6631
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 imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyridines
Sub Class
Not Available
Direct Parent
Imidazopyridines
Alternative Parents
Imidazo[1,2-a]pyridines / Dialkylarylamines / Aminopyrimidines and derivatives / Pyridines and derivatives / N-substituted imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Imidazopyridine / Imidazo[1,2-a]pyridine / Dialkylarylamine / Aminopyrimidine / N-substituted imidazole / Pyridine / Pyrimidine / Azole / Imidazole / Heteroaromatic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
aminopyrimidine, ring assembly, imidazopyridine (CHEBI:78508)

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