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Identification
Name2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE
Accession NumberDB08208
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 350.2919
Monoisotopic: 350.087826907
Chemical FormulaC17H13F3N2O3
InChI KeyInChIKey=AMNKRBRQQAMACZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)
IUPAC Name
2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
SMILES
OCCONC(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(C=C1F)C#C
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzamides
Direct parentBenzamides
Alternative parentsBenzoyl Derivatives; Fluorobenzenes; Aryl Fluorides; Secondary Amines; Polyamines; Primary Alcohols; Carboxylic Acid Amides; Enolates; Organofluorides
Substituentsbenzoyl; fluorobenzene; aryl fluoride; aryl halide; carboxamide group; polyamine; primary alcohol; enolate; carboxylic acid derivative; secondary amine; organohalogen; organofluoride; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the benzamides. These are organic compounds containing a carboxamido substituent attached to a 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 + 0.8554
Blood Brain Barrier + 0.9302
Caco-2 permeable - 0.5845
P-glycoprotein substrate Non-substrate 0.7122
P-glycoprotein inhibitor I Inhibitor 0.7462
P-glycoprotein inhibitor II Non-inhibitor 0.7546
Renal organic cation transporter Non-inhibitor 0.8921
CYP450 2C9 substrate Non-substrate 0.8084
CYP450 2D6 substrate Non-substrate 0.8068
CYP450 3A4 substrate Non-substrate 0.5664
CYP450 1A2 substrate Inhibitor 0.6049
CYP450 2C9 substrate Non-inhibitor 0.5666
CYP450 2D6 substrate Non-inhibitor 0.7935
CYP450 2C19 substrate Non-inhibitor 0.5503
CYP450 3A4 substrate Inhibitor 0.7494
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7772
Ames test AMES toxic 0.5364
Carcinogenicity Non-carcinogens 0.6823
Biodegradation Not ready biodegradable 0.9928
Rat acute toxicity 2.4371 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9892
hERG inhibition (predictor II) Inhibitor 0.6022
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.59e-03 g/lALOGPS
logP2.66ALOGPS
logP3.83ChemAxon
logS-4.7ALOGPS
pKa (strongest acidic)11.94ChemAxon
pKa (strongest basic)-2.8ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area70.59ChemAxon
rotatable bond count6ChemAxon
refractivity81.98ChemAxon
polarizability31.44ChemAxon
number of rings2ChemAxon
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 Compound10150081
PubChem Substance99444679
ChemSpider8325589
HETMRA
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Dual specificity mitogen-activated protein kinase kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 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 15:29 / Updated on September 16, 2013 18:08