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Identification
NameN-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide
Accession NumberDB03878  (EXPT02657)
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: 382.4179
Monoisotopic: 382.154209228
Chemical FormulaC22H18N6O
InChI KeyYWQVBESSYLICRX-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Tyrosine-protein kinase transforming protein AblProteinunknownNot AvailableAbelson murine leukemia virusP00521 details
Tyrosine-protein kinase ABL1ProteinunknownNot AvailableHumanP00519 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+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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyridinylpyrimidines
Alternative Parents
Substituents
  • Pyridinylpyrimidine
  • N-arylamide
  • Diaminotoluene
  • Pyridine carboxylic acid or derivatives
  • Pyridinecarboxamide
  • Nicotinamide
  • Aminotoluene
  • Toluene
  • Benzenoid
  • Pyridine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Secondary amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

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
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 and adhesion, receptor endocytosis, autophagy, DNA damage response and apoptosis. Coordinates actin remodeling through tyrosine phosphorylation of proteins controlling cytoskeleton dynamics like WASF3 ...
Gene Name:
ABL1
Uniprot ID:
P00519
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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23