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Identification
Name3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE
Accession NumberDB07256
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: 383.788
Monoisotopic: 383.078517046
Chemical FormulaC18H14ClN5O3
InChI KeyZVQZIVCQLFGXFZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)
IUPAC Name
3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
SMILES
NC(=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 aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzoic acids and derivatives
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Benzodioxole
  • Benzamide
  • Benzoyl
  • Chlorobenzene
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • 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
MetabolismNot Available
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+0.9975
Blood Brain Barrier+0.8724
Caco-2 permeable-0.6254
P-glycoprotein substrateNon-substrate0.7842
P-glycoprotein inhibitor INon-inhibitor0.8826
P-glycoprotein inhibitor IINon-inhibitor0.7564
Renal organic cation transporterNon-inhibitor0.8736
CYP450 2C9 substrateNon-substrate0.8858
CYP450 2D6 substrateNon-substrate0.8434
CYP450 3A4 substrateNon-substrate0.5379
CYP450 1A2 substrateInhibitor0.7508
CYP450 2C9 substrateNon-inhibitor0.6963
CYP450 2D6 substrateNon-inhibitor0.6099
CYP450 2C19 substrateInhibitor0.6219
CYP450 3A4 substrateInhibitor0.8696
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7646
Ames testNon AMES toxic0.5919
CarcinogenicityNon-carcinogens0.886
BiodegradationNot ready biodegradable0.9672
Rat acute toxicity2.3958 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.988
hERG inhibition (predictor II)Non-inhibitor0.8131
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0297 mg/mLALOGPS
logP3.26ALOGPS
logP3.28ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.5ChemAxon
pKa (Strongest Basic)5.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.39 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.6 m3·mol-1ChemAxon
Polarizability36.94 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