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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPhenylpyrimidines
Alternative Parents
Substituents
  • 4-phenylpyrimidine
  • Phenylpropane
  • Phenethylamine
  • Aralkylamine
  • Halopyrimidine
  • Benzenoid
  • Oxazinane
  • Morpholine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Secondary amine
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.997
Blood Brain Barrier+0.7675
Caco-2 permeable-0.5182
P-glycoprotein substrateSubstrate0.7099
P-glycoprotein inhibitor INon-inhibitor0.6411
P-glycoprotein inhibitor IINon-inhibitor0.5205
Renal organic cation transporterNon-inhibitor0.5181
CYP450 2C9 substrateNon-substrate0.875
CYP450 2D6 substrateNon-substrate0.7728
CYP450 3A4 substrateSubstrate0.6182
CYP450 1A2 substrateInhibitor0.5458
CYP450 2C9 substrateNon-inhibitor0.7049
CYP450 2D6 substrateNon-inhibitor0.6155
CYP450 2C19 substrateNon-inhibitor0.555
CYP450 3A4 substrateNon-inhibitor0.567
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8059
Ames testNon AMES toxic0.7207
CarcinogenicityNon-carcinogens0.8468
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6109 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5986
hERG inhibition (predictor II)Inhibitor0.8169
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00603 mg/mLALOGPS
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 Area76.3 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity130.63 m3·mol-1ChemAxon
Polarizability50.03 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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