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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 383.788
Monoisotopic: 383.078517046
Chemical FormulaC18H14ClN5O3
InChI KeyInChIKey=ZVQZIVCQLFGXFZ-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzodioxoles
SubclassNot Available
Direct parentBenzodioxoles
Alternative parentsAminobenzamides; Benzoyl Derivatives; Aminopyrimidines and Derivatives; Alkyl Aryl Ethers; Chlorobenzenes; Aryl Chlorides; Primary Carboxylic Acid Amides; Carboxylic Acids; Enolates; Acetals; Secondary Amines; Polyamines; Organochlorides
Substituentsbenzoyl; aminopyrimidine; chlorobenzene; alkyl aryl ether; benzene; aryl halide; pyrimidine; aryl chloride; primary carboxylic acid amide; carboxamide group; polyamine; ether; secondary amine; carboxylic acid; carboxylic acid derivative; enolate; acetal; organohalogen; organochloride; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole.
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 + 0.9975
Blood Brain Barrier + 0.8724
Caco-2 permeable - 0.6254
P-glycoprotein substrate Non-substrate 0.7842
P-glycoprotein inhibitor I Non-inhibitor 0.8826
P-glycoprotein inhibitor II Non-inhibitor 0.7564
Renal organic cation transporter Non-inhibitor 0.8736
CYP450 2C9 substrate Non-substrate 0.8858
CYP450 2D6 substrate Non-substrate 0.8434
CYP450 3A4 substrate Non-substrate 0.5379
CYP450 1A2 substrate Inhibitor 0.7508
CYP450 2C9 substrate Non-inhibitor 0.6963
CYP450 2D6 substrate Non-inhibitor 0.6099
CYP450 2C19 substrate Inhibitor 0.6219
CYP450 3A4 substrate Inhibitor 0.8696
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7646
Ames test Non AMES toxic 0.5919
Carcinogenicity Non-carcinogens 0.886
Biodegradation Not ready biodegradable 0.9672
Rat acute toxicity 2.3958 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.988
hERG inhibition (predictor II) Non-inhibitor 0.8131
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.97e-02 g/lALOGPS
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 area111.39ChemAxon
rotatable bond count5ChemAxon
refractivity99.6ChemAxon
polarizability36.94ChemAxon
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 Compound24861080
PubChem Substance99443727
ChemSpider24711440
HET7X8
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