N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide

Identification

Name
N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide
Accession Number
DB03878  (EXPT02657)
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: 382.4179
Monoisotopic: 382.154209228
Chemical Formula
C22H18N6O
InChI Key
YWQVBESSYLICRX-UHFFFAOYSA-N
InChI
InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)
IUPAC Name
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide
SMILES
CC1=CC=C(NC(=O)C2=CC=CN=C2)C=C1NC1=NC=CC(=N1)C1=CC=CN=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase transforming protein AblNot AvailableAbelson murine leukemia virus
UTyrosine-protein kinase ABL1Not 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
4327
PubChem Substance
46505112
ChemSpider
4174
HET
PRC
PDB Entries
1fpu

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 Solubility0.00873 mg/mLALOGPS
logP2.81ALOGPS
logP3.37ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.01ChemAxon
pKa (Strongest Basic)4.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.69 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity112.18 m3·mol-1ChemAxon
Polarizability40.66 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9929
Blood Brain Barrier+0.926
Caco-2 permeable+0.5355
P-glycoprotein substrateNon-substrate0.7543
P-glycoprotein inhibitor INon-inhibitor0.5204
P-glycoprotein inhibitor IINon-inhibitor0.8511
Renal organic cation transporterNon-inhibitor0.8769
CYP450 2C9 substrateNon-substrate0.7356
CYP450 2D6 substrateNon-substrate0.9005
CYP450 3A4 substrateNon-substrate0.6436
CYP450 1A2 substrateInhibitor0.922
CYP450 2C9 inhibitorNon-inhibitor0.7281
CYP450 2D6 inhibitorNon-inhibitor0.9765
CYP450 2C19 inhibitorNon-inhibitor0.5459
CYP450 3A4 inhibitorNon-inhibitor0.8529
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5284
Ames testNon AMES toxic0.6244
CarcinogenicityNon-carcinogens0.8933
BiodegradationNot ready biodegradable0.965
Rat acute toxicity2.3615 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9784
hERG inhibition (predictor II)Non-inhibitor0.6749
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 aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Aromatic anilides
Alternative Parents
Pyridinylpyrimidines / Nicotinamides / Diaminotoluenes / Aniline and substituted anilines / Aminopyrimidines and derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Secondary amines / Azacyclic compounds
show 4 more
Substituents
Aromatic anilide / Pyridinylpyrimidine / Nicotinamide / Pyridinecarboxamide / Pyridine carboxylic acid or derivatives / Diaminotoluene / Aniline or substituted anilines / Aminopyrimidine / Toluene / Pyridine
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyrimidylpyridine, pyridinecarboxamide (CHEBI:45090)

Targets

Kind
Protein
Organism
Abelson murine leukemia virus
Pharmacological action
Unknown
General Function
Non-membrane spanning protein tyrosine kinase activity
Specific Function
Not Available
Gene Name
ABL
Uniprot ID
P00521
Uniprot Name
Tyrosine-protein kinase transforming protein Abl
Molecular Weight
81871.395 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Syntaxin binding
Specific Function
Non-receptor tyrosine-protein kinase that plays a role in many key processes linked to cell growth and survival such as cytoskeleton remodeling in response to extracellular stimuli, cell motility a...
Gene Name
ABL1
Uniprot ID
P00519
Uniprot Name
Tyrosine-protein kinase ABL1
Molecular Weight
122871.435 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 June 13, 2005 07:24 / Updated on December 01, 2017 15:20