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Identification
Name4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine
Accession NumberDB02491  (EXPT00378)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 451.992
Monoisotopic: 451.213888314
Chemical FormulaC25H30ClN5O
InChI KeyCJSSYVIHFXDFFC-UHFFFAOYSA-N
InChI
InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)
IUPAC Name
4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine
SMILES
CC(C)(N)C1=CC=C(C=C1)C1=NC(NC2=CC=C(CCN3CCOCC3)C=C2)=NC=C1Cl
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassDiazines
SubclassPyrimidines and Pyrimidine Derivatives
Direct parentPhenylpyrimidines
Alternative parentsAromatic Monoterpenes; Cumenes; Phenethylamines; Halopyrimidines; Morpholines; Aryl Chlorides; Tertiary Amines; Ethers; Polyamines; Secondary Amines; Monoalkylamines; Organochlorides
Substituentsp-cymene; monoterpene; aromatic monoterpene; cumene; phenethylamine; halopyrimidine; morpholine; aryl chloride; aryl halide; oxazinane; benzene; tertiary amine; polyamine; secondary amine; ether; primary amine; amine; organohalogen; organochloride; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.997
Blood Brain Barrier + 0.7675
Caco-2 permeable - 0.5182
P-glycoprotein substrate Substrate 0.7099
P-glycoprotein inhibitor I Non-inhibitor 0.6411
P-glycoprotein inhibitor II Non-inhibitor 0.5205
Renal organic cation transporter Non-inhibitor 0.5181
CYP450 2C9 substrate Non-substrate 0.875
CYP450 2D6 substrate Non-substrate 0.7728
CYP450 3A4 substrate Substrate 0.6182
CYP450 1A2 substrate Inhibitor 0.5458
CYP450 2C9 substrate Non-inhibitor 0.7049
CYP450 2D6 substrate Non-inhibitor 0.6155
CYP450 2C19 substrate Non-inhibitor 0.555
CYP450 3A4 substrate Non-inhibitor 0.567
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8059
Ames test Non AMES toxic 0.7207
Carcinogenicity Non-carcinogens 0.8468
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6109 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.5986
hERG inhibition (predictor II) Inhibitor 0.8169
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.03e-03 g/lALOGPS
logP4.45ALOGPS
logP4.64ChemAxon
logS-4.9ALOGPS
pKa (strongest acidic)13.61ChemAxon
pKa (strongest basic)9.88ChemAxon
physiological charge2ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count2ChemAxon
polar surface area76.3ChemAxon
rotatable bond count7ChemAxon
refractivity130.63ChemAxon
polarizability50.03ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound447622
PubChem Substance46505042
ChemSpider394661
HETAA2
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Fibroblast growth factor receptor 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fibroblast growth factor receptor 2 P21802 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18