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Identification
NameN'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE
Accession NumberDB07255
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 425.868
Monoisotopic: 425.125467238
Chemical FormulaC21H20ClN5O3
InChI KeyInChIKey=PNEWIQAEGKQNCE-UHFFFAOYSA-N
InChI
InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)
IUPAC Name
4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-[3-(morpholin-4-yl)phenyl]pyrimidine-2,4-diamine
SMILES
ClC1=C(NC2=NC(NC3=CC(=CC=C3)N3CCOCC3)=NC=C2)C2=C(OCO2)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassOxazinanes
SubclassMorpholines
Direct parentPhenylmorpholines
Alternative parentsBenzodioxoles; Aminopyrimidines and Derivatives; Alkyl Aryl Ethers; Chlorobenzenes; Aryl Chlorides; Tertiary Amines; Acetals; Secondary Amines; Polyamines; Organochlorides
Substituentsbenzodioxole; chlorobenzene; aminopyrimidine; alkyl aryl ether; benzene; pyrimidine; aryl halide; aryl chloride; tertiary amine; polyamine; ether; secondary amine; acetal; organohalogen; organochloride; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a 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 + 1.0
Blood Brain Barrier + 0.8264
Caco-2 permeable - 0.524
P-glycoprotein substrate Substrate 0.548
P-glycoprotein inhibitor I Non-inhibitor 0.6812
P-glycoprotein inhibitor II Inhibitor 0.6595
Renal organic cation transporter Non-inhibitor 0.5586
CYP450 2C9 substrate Non-substrate 0.8722
CYP450 2D6 substrate Non-substrate 0.7934
CYP450 3A4 substrate Substrate 0.5371
CYP450 1A2 substrate Inhibitor 0.844
CYP450 2C9 substrate Non-inhibitor 0.5749
CYP450 2D6 substrate Non-inhibitor 0.6817
CYP450 2C19 substrate Inhibitor 0.5644
CYP450 3A4 substrate Inhibitor 0.8074
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8816
Ames test Non AMES toxic 0.5566
Carcinogenicity Non-carcinogens 0.8687
Biodegradation Not ready biodegradable 0.9894
Rat acute toxicity 2.5446 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.6419
hERG inhibition (predictor II) Inhibitor 0.5743
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.77e-02 g/lALOGPS
logP4.19ALOGPS
logP4.32ChemAxon
logS-4ALOGPS
pKa (strongest acidic)12.71ChemAxon
pKa (strongest basic)5.03ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count2ChemAxon
polar surface area80.77ChemAxon
rotatable bond count5ChemAxon
refractivity114.03ChemAxon
polarizability42.05ChemAxon
number of rings5ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound25011731
PubChem Substance99443726
ChemSpider23314982
HET7X7
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Ephrin type-B receptor 4

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ephrin type-B receptor 4 P54760 Details

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

Comments
Drug created on September 15, 2010 15:19 / Updated on September 16, 2013 18:05