You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NameN-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE
Accession NumberDB07254
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 433.869
Monoisotopic: 433.061152422
Chemical FormulaC18H16ClN5O4S
InChI KeyKQGTYXRWSIBDOZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)
IUPAC Name
N-[3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)phenyl]methanesulfonamide
SMILES
CS(=O)(=O)NC1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassSulfanilides
Direct parentSulfanilides
Alternative parentsBenzodioxoles; Aminopyrimidines and Derivatives; Alkyl Aryl Ethers; Chlorobenzenes; Aryl Chlorides; Sulfonyls; Sulfonamides; Polyamines; Acetals; Secondary Amines; Organochlorides
Substituentsaminopyrimidine; chlorobenzene; alkyl aryl ether; aryl chloride; aryl halide; pyrimidine; sulfonamide; sulfonic acid derivative; sulfonyl; polyamine; ether; secondary amine; acetal; organochloride; organohalogen; amine; organonitrogen compound
Classification descriptionThis compound belongs to the sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
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 + 0.9962
Blood Brain Barrier - 0.8188
Caco-2 permeable - 0.5628
P-glycoprotein substrate Non-substrate 0.8002
P-glycoprotein inhibitor I Non-inhibitor 0.817
P-glycoprotein inhibitor II Non-inhibitor 0.8489
Renal organic cation transporter Non-inhibitor 0.8836
CYP450 2C9 substrate Non-substrate 0.7586
CYP450 2D6 substrate Non-substrate 0.8169
CYP450 3A4 substrate Non-substrate 0.5239
CYP450 1A2 substrate Inhibitor 0.5775
CYP450 2C9 substrate Inhibitor 0.5
CYP450 2D6 substrate Non-inhibitor 0.7334
CYP450 2C19 substrate Non-inhibitor 0.523
CYP450 3A4 substrate Inhibitor 0.8163
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9091
Ames test Non AMES toxic 0.6075
Carcinogenicity Non-carcinogens 0.7812
Biodegradation Not ready biodegradable 0.9952
Rat acute toxicity 2.4951 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8352
hERG inhibition (predictor II) Non-inhibitor 0.6219
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.02e-02 g/lALOGPS
logP3.75ALOGPS
logP2.8ChemAxon
logS-4ALOGPS
pKa (strongest acidic)9.9ChemAxon
pKa (strongest basic)5.03ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count3ChemAxon
polar surface area114.47ChemAxon
rotatable bond count5ChemAxon
refractivity107.21ChemAxon
polarizability40.89ChemAxon
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 Compound25011730
PubChem Substance99443725
ChemSpider24706946
HET7X6
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

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