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
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 419.842
Monoisotopic: 419.045502358
Chemical FormulaC17H14ClN5O4S
InChI KeyTZHCXOMEOHEZDX-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Ephrin type-B receptor 4ProteinunknownNot AvailableHumanP54760 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0267 mg/mLALOGPS
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 Area128.46 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity102.68 m3·mol-1ChemAxon
Polarizability38.98 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9907
Blood Brain Barrier-0.8262
Caco-2 permeable-0.5756
P-glycoprotein substrateNon-substrate0.8627
P-glycoprotein inhibitor INon-inhibitor0.8868
P-glycoprotein inhibitor IINon-inhibitor0.8099
Renal organic cation transporterNon-inhibitor0.864
CYP450 2C9 substrateNon-substrate0.8155
CYP450 2D6 substrateNon-substrate0.824
CYP450 3A4 substrateNon-substrate0.6022
CYP450 1A2 substrateNon-inhibitor0.5715
CYP450 2C9 inhibitorNon-inhibitor0.5382
CYP450 2D6 inhibitorNon-inhibitor0.7878
CYP450 2C19 inhibitorNon-inhibitor0.5967
CYP450 3A4 inhibitorInhibitor0.6775
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7635
Ames testNon AMES toxic0.6915
CarcinogenicityNon-carcinogens0.7767
BiodegradationNot ready biodegradable0.9945
Rat acute toxicity2.3746 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9608
hERG inhibition (predictor II)Non-inhibitor0.7552
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentBenzenesulfonamides
Alternative ParentsBenzenesulfonyl compounds / Benzodioxoles / Aniline and substituted anilines / Aminopyrimidines and derivatives / Organosulfonamides / Aryl chlorides / Imidolactams / Aminosulfonyl compounds / Heteroaromatic compounds / Azacyclic compounds
SubstituentsBenzenesulfonamide / Benzenesulfonyl group / Benzodioxole / Aniline or substituted anilines / Aminopyrimidine / Aryl chloride / Aryl halide / Pyrimidine / Imidolactam / Organosulfonic acid amide
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Transmembrane receptor protein tyrosine kinase activity
Specific Function:
Receptor tyrosine kinase which binds promiscuously transmembrane ephrin-B family ligands residing on adjacent cells, leading to contact-dependent bidirectional signaling into neighboring cells. The signaling pathway downstream of the receptor is referred to as forward signaling while the signaling pathway downstream of the ephrin ligand is referred to as reverse signaling. Together with its cog...
Gene Name:
EPHB4
Uniprot ID:
P54760
Molecular Weight:
108269.26 Da
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:10592235 ]
Drug created on September 15, 2010 15:19 / Updated on June 11, 2017 21:06