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

Identification

Generic Name
N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine
DrugBank Accession Number
DB08023
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 307.3928
Monoisotopic: 307.179695697
Chemical Formula
C18H21N5
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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

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 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
Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Dialkylarylamine / Heteroaromatic compound / Hydrocarbon derivative / Imidazo[1,2-a]pyridine / Imidazole / Imidazopyridine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
aminopyrimidine, ring assembly, imidazopyridine (CHEBI:78508)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
24801862
PubChem Substance
99444494
ChemSpider
22377450
BindingDB
50271563
ChEBI
78508
ChEMBL
CHEMBL482708
ZINC
ZINC000039079624
PDBe Ligand
JNF
PDB Entries
3cgf

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 Solubility0.056 mg/mLALOGPS
logP4.16ALOGPS
logP3.38Chemaxon
logS-3.7ALOGPS
pKa (Strongest Basic)5.27Chemaxon
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, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-5c2e5019f99d69235de4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0029000000-d3d7777965c7669715e2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0029000000-73cb10eb081938c984c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0229000000-30b926f89fead2c05e9b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05cs-1491000000-a986a43d252648dc2b27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pvi-0930000000-65329089f20ea650bc28
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]-170.06232
predicted
DeepCCS 1.0 (2019)
[M+H]+172.4203
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.51346
predicted
DeepCCS 1.0 (2019)

Targets

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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. [Article]

Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52