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Identification
Name3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide
Accession NumberDB07252
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 419.842
Monoisotopic: 419.045502358
Chemical FormulaC17H14ClN5O4S
InChI KeyInChIKey=TZHCXOMEOHEZDX-UHFFFAOYSA-N
InChI
InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)
IUPAC Name
3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
SMILES
NS(=O)(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzenesulfonamides
Direct parentAminobenzenesulfonamides
Alternative parentsBenzodioxoles; Aminopyrimidines and Derivatives; Alkyl Aryl Ethers; Chlorobenzenes; Aryl Chlorides; Sulfonyls; Sulfonamides; Polyamines; Acetals; Secondary Amines; Organochlorides
Substituentsbenzodioxole; aminopyrimidine; chlorobenzene; alkyl aryl ether; aryl chloride; aryl halide; pyrimidine; sulfonyl; sulfonamide; sulfonic acid derivative; ether; polyamine; secondary amine; acetal; organochloride; organohalogen; amine; organonitrogen compound
Classification descriptionThis compound belongs to the aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
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 + 0.9907
Blood Brain Barrier - 0.8262
Caco-2 permeable - 0.5756
P-glycoprotein substrate Non-substrate 0.8627
P-glycoprotein inhibitor I Non-inhibitor 0.8868
P-glycoprotein inhibitor II Non-inhibitor 0.8099
Renal organic cation transporter Non-inhibitor 0.864
CYP450 2C9 substrate Non-substrate 0.8155
CYP450 2D6 substrate Non-substrate 0.824
CYP450 3A4 substrate Non-substrate 0.6022
CYP450 1A2 substrate Non-inhibitor 0.5715
CYP450 2C9 substrate Non-inhibitor 0.5382
CYP450 2D6 substrate Non-inhibitor 0.7878
CYP450 2C19 substrate Non-inhibitor 0.5967
CYP450 3A4 substrate Inhibitor 0.6775
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7635
Ames test Non AMES toxic 0.6915
Carcinogenicity Non-carcinogens 0.7767
Biodegradation Not ready biodegradable 0.9945
Rat acute toxicity 2.3746 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9608
hERG inhibition (predictor II) Non-inhibitor 0.7552
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.67e-02 g/lALOGPS
logP3.23ALOGPS
logP3.04ChemAxon
logS-4.2ALOGPS
pKa (strongest acidic)10.23ChemAxon
pKa (strongest basic)5.03ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count3ChemAxon
polar surface area128.46ChemAxon
rotatable bond count5ChemAxon
refractivity102.68ChemAxon
polarizability38.98ChemAxon
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 Compound25011728
PubChem Substance99443723
ChemSpider23315061
HET7X4
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