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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
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: 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
N4-(5-chloro-2H-1,3-benzodioxol-4-yl)-N2-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine
SMILES
CS(=O)(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Chlorobenzene
  • Aminopyrimidine
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Sulfonyl
  • Sulfone
  • Oxacycle
  • Azacycle
  • Secondary amine
  • Acetal
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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+0.9274
Blood Brain Barrier-0.7736
Caco-2 permeable-0.5481
P-glycoprotein substrateNon-substrate0.7644
P-glycoprotein inhibitor INon-inhibitor0.8166
P-glycoprotein inhibitor IINon-inhibitor0.8449
Renal organic cation transporterNon-inhibitor0.8401
CYP450 2C9 substrateNon-substrate0.6929
CYP450 2D6 substrateNon-substrate0.8073
CYP450 3A4 substrateNon-substrate0.5313
CYP450 1A2 substrateNon-inhibitor0.5073
CYP450 2C9 substrateNon-inhibitor0.5151
CYP450 2D6 substrateNon-inhibitor0.7507
CYP450 2C19 substrateInhibitor0.5094
CYP450 3A4 substrateInhibitor0.9146
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8772
Ames testNon AMES toxic0.6355
CarcinogenicityNon-carcinogens0.7014
BiodegradationNot ready biodegradable0.9587
Rat acute toxicity2.5077 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9488
hERG inhibition (predictor II)Non-inhibitor0.7554
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0222 mg/mLALOGPS
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 Area102.44 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.53 m3·mol-1ChemAxon
Polarizability39.59 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 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