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Identification
NameN-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide
Accession NumberDB02538  (EXPT01718)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 267.2859
Monoisotopic: 267.112010063
Chemical FormulaC14H13N5O
InChI KeyZCRPPLDDHBLUES-UHFFFAOYSA-N
InChI
InChI=1S/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)
IUPAC Name
N-(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)acetamide
SMILES
CC(=O)NC1=NC(=CC=N1)C1=C(C)N=C2C=CC=CN12
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cyclin-dependent kinase 2ProteinunknownNot AvailableHumanP24941 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9389
Caco-2 permeable+0.6853
P-glycoprotein substrateNon-substrate0.7376
P-glycoprotein inhibitor IInhibitor0.6484
P-glycoprotein inhibitor IIInhibitor0.5755
Renal organic cation transporterNon-inhibitor0.8263
CYP450 2C9 substrateNon-substrate0.81
CYP450 2D6 substrateNon-substrate0.8286
CYP450 3A4 substrateSubstrate0.5547
CYP450 1A2 substrateInhibitor0.8435
CYP450 2C9 inhibitorNon-inhibitor0.9376
CYP450 2D6 inhibitorNon-inhibitor0.9437
CYP450 2C19 inhibitorNon-inhibitor0.7891
CYP450 3A4 inhibitorNon-inhibitor0.7649
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.64
Ames testAMES toxic0.838
CarcinogenicityNon-carcinogens0.8668
BiodegradationNot ready biodegradable0.9951
Rat acute toxicity2.7479 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9706
hERG inhibition (predictor II)Non-inhibitor0.6259
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0371 mg/mLALOGPS
logP2.01ALOGPS
logP0.84ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.02ChemAxon
pKa (Strongest Basic)5.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.18 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.64 m3·mol-1ChemAxon
Polarizability28.3 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassN-arylamides
Sub ClassNot Available
Direct ParentN-arylamides
Alternative Parents
Substituents
  • N-arylamide
  • Imidazopyridine
  • Pyrimidine
  • Pyridine
  • N-substituted imidazole
  • Heteroaromatic compound
  • Acetamide
  • Imidazole
  • Azole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

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, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23