[2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone

Identification

Name
[2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone
Accession Number
DB04006  (EXPT02612)
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: 377.3436
Monoisotopic: 377.097583085
Chemical Formula
C21H13F2N3O2
InChI Key
WUGJIPFLBOATGL-UHFFFAOYSA-N
InChI
InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
IUPAC Name
3-benzoyl-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-2-amine
SMILES
NC1=C(N2C=C(C=CC2=N1)C(=O)C1=C(F)C=CC=C1F)C(=O)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5289179
PubChem Substance
46508918
ChemSpider
4451194
BindingDB
6676
ChEMBL
CHEMBL189607
HET
PM1
PDB Entries
1pye

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 Solubility0.00214 mg/mLALOGPS
logP3.91ALOGPS
logP4.3ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)18.86ChemAxon
pKa (Strongest Basic)4.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.46 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity102.41 m3·mol-1ChemAxon
Polarizability36.31 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9953
Blood Brain Barrier+0.9465
Caco-2 permeable+0.567
P-glycoprotein substrateNon-substrate0.7333
P-glycoprotein inhibitor INon-inhibitor0.6016
P-glycoprotein inhibitor IIInhibitor0.721
Renal organic cation transporterNon-inhibitor0.8072
CYP450 2C9 substrateNon-substrate0.8846
CYP450 2D6 substrateNon-substrate0.8664
CYP450 3A4 substrateNon-substrate0.6574
CYP450 1A2 substrateInhibitor0.6898
CYP450 2C9 inhibitorNon-inhibitor0.7237
CYP450 2D6 inhibitorNon-inhibitor0.759
CYP450 2C19 inhibitorInhibitor0.6998
CYP450 3A4 inhibitorNon-inhibitor0.6745
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6977
Ames testAMES toxic0.8184
CarcinogenicityNon-carcinogens0.8545
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6690 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9405
hERG inhibition (predictor II)Non-inhibitor0.665
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-MSNot Available
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 aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-phenylketones
Alternative Parents
Imidazo[1,2-a]pyridines / Pyridinecarboxylic acids and derivatives / Imidazopyridines / Benzoyl derivatives / Carbonylimidazoles / Fluorobenzenes / N-substituted imidazoles / Imidolactams / Aryl fluorides / Aminoimidazoles
show 9 more
Substituents
Aryl-phenylketone / Imidazo[1,2-a]pyridine / Imidazopyridine / Pyridine carboxylic acid or derivatives / Benzoyl / Halobenzene / Fluorobenzene / Imidazole-4-carbonyl group / Aminoimidazole / Aryl fluoride
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. Cyclin-dependent kinase 2
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, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on December 01, 2017 15:21