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Identification
NameN'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
Accession NumberDB07253
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 418.854
Monoisotopic: 418.050253385
Chemical FormulaC18H15ClN4O4S
InChI KeyQTFCKBFCXDAZIU-UHFFFAOYSA-N
InChI
InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)
IUPAC Name
4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine
SMILES
CS(=O)(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzodioxoles
SubclassNot Available
Direct parentBenzodioxoles
Alternative parentsAminopyrimidines and Derivatives; Chlorobenzenes; Alkyl Aryl Ethers; Aryl Chlorides; Sulfones; Sulfoxides; Secondary Amines; Polyamines; Acetals; Organochlorides
Substituentschlorobenzene; aminopyrimidine; alkyl aryl ether; benzene; aryl chloride; aryl halide; pyrimidine; sulfone; sulfonyl; sulfoxide; secondary amine; ether; acetal; polyamine; organohalogen; organochloride; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole.
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 + 0.9274
Blood Brain Barrier - 0.7736
Caco-2 permeable - 0.5481
P-glycoprotein substrate Non-substrate 0.7644
P-glycoprotein inhibitor I Non-inhibitor 0.8166
P-glycoprotein inhibitor II Non-inhibitor 0.8449
Renal organic cation transporter Non-inhibitor 0.8401
CYP450 2C9 substrate Non-substrate 0.6929
CYP450 2D6 substrate Non-substrate 0.8073
CYP450 3A4 substrate Non-substrate 0.5313
CYP450 1A2 substrate Non-inhibitor 0.5073
CYP450 2C9 substrate Non-inhibitor 0.5151
CYP450 2D6 substrate Non-inhibitor 0.7507
CYP450 2C19 substrate Inhibitor 0.5094
CYP450 3A4 substrate Inhibitor 0.9146
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8772
Ames test Non AMES toxic 0.6355
Carcinogenicity Non-carcinogens 0.7014
Biodegradation Not ready biodegradable 0.9587
Rat acute toxicity 2.5077 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9488
hERG inhibition (predictor II) Non-inhibitor 0.7554
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.22e-02 g/lALOGPS
logP3.62ALOGPS
logP3.27ChemAxon
logS-4.3ALOGPS
pKa (strongest acidic)12.3ChemAxon
pKa (strongest basic)5.03ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count2ChemAxon
polar surface area102.44ChemAxon
rotatable bond count5ChemAxon
refractivity104.53ChemAxon
polarizability39.59ChemAxon
number of rings4ChemAxon
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 Compound25011729
PubChem Substance99443724
ChemSpider23315020
HET7X5
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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