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Identification
Name6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide
Accession NumberDB07326
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 433.771
Monoisotopic: 433.055336943
Chemical FormulaC19H11ClF3N5O2
InChI KeyInChIKey=FEGRQUWSKADGSP-UHFFFAOYSA-N
InChI
InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)
IUPAC Name
6-chloro-N-(pyrimidin-5-yl)-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzoxazole-7-carboxamide
SMILES
FC(F)(F)C1=CC(NC2=NOC3=C(C(=O)NC4=CN=CN=C4)C(Cl)=CC=C23)=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzisoxazoles
SubclassNot Available
Direct parentBenzisoxazoles
Alternative parentsBenzamides; Benzoyl Derivatives; Chlorobenzenes; Pyrimidines and Pyrimidine Derivatives; Aryl Chlorides; Isoxazoles; Secondary Carboxylic Acid Amides; Enolates; Secondary Amines; Carboxylic Acids; Polyamines; Organofluorides; Organochlorides; Alkyl Fluorides
Substituentsbenzoyl; chlorobenzene; aryl chloride; aryl halide; benzene; pyrimidine; azole; isoxazole; carboxamide group; secondary carboxylic acid amide; polyamine; carboxylic acid derivative; carboxylic acid; secondary amine; enolate; organofluoride; organochloride; organohalogen; amine; organonitrogen compound; alkyl halide; alkyl fluoride
Classification descriptionThis compound belongs to the benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole 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 + 1.0
Blood Brain Barrier + 0.9501
Caco-2 permeable - 0.6012
P-glycoprotein substrate Non-substrate 0.7468
P-glycoprotein inhibitor I Non-inhibitor 0.6632
P-glycoprotein inhibitor II Non-inhibitor 0.5928
Renal organic cation transporter Non-inhibitor 0.8864
CYP450 2C9 substrate Non-substrate 0.8914
CYP450 2D6 substrate Non-substrate 0.8625
CYP450 3A4 substrate Substrate 0.5074
CYP450 1A2 substrate Inhibitor 0.7652
CYP450 2C9 substrate Non-inhibitor 0.7058
CYP450 2D6 substrate Non-inhibitor 0.8372
CYP450 2C19 substrate Inhibitor 0.5512
CYP450 3A4 substrate Non-inhibitor 0.7006
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7673
Ames test Non AMES toxic 0.5
Carcinogenicity Non-carcinogens 0.7453
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.8320 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9419
hERG inhibition (predictor II) Non-inhibitor 0.8207
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.40e-02 g/lALOGPS
logP4.05ALOGPS
logP4.04ChemAxon
logS-4ALOGPS
pKa (strongest acidic)8.75ChemAxon
pKa (strongest basic)0.83ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area92.94ChemAxon
rotatable bond count5ChemAxon
refractivity105.6ChemAxon
polarizability38.2ChemAxon
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 Compound23658582
PubChem Substance99443797
ChemSpider24704813
HETA96
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Vascular endothelial growth factor receptor 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Vascular endothelial growth factor receptor 2 P35968 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 15:20 / Updated on September 16, 2013 18:06