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Identification
NameN-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
Accession NumberDB07101
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 482.193
Monoisotopic: 481.995034981
Chemical FormulaC16H14F3IN2O4
InChI KeySUDAHWBOROXANE-SECBINFHSA-N
InChI
InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
IUPAC Name
N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
SMILES
[H][C@@](O)(CO)CONC(=O)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzamides
Direct parentBenzamides
Alternative parentsBenzoyl Derivatives; Iodobenzenes; Fluorobenzenes; Trioses; Aryl Fluorides; Aryl Iodides; 1,2-Diols; Secondary Alcohols; Enolates; Primary Alcohols; Carboxylic Acid Amides; Polyamines; Secondary Amines; Organofluorides; Organoiodides
Substituentsbenzoyl; fluorobenzene; iodobenzene; saccharide; aryl halide; aryl iodide; aryl fluoride; triose monosaccharide; monosaccharide; secondary alcohol; carboxamide group; 1,2-diol; polyamine; carboxylic acid derivative; enolate; secondary amine; primary alcohol; organofluoride; amine; organoiodide; organohalogen; 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 - 0.5
Blood Brain Barrier + 0.8392
Caco-2 permeable - 0.6
P-glycoprotein substrate Non-substrate 0.64
P-glycoprotein inhibitor I Inhibitor 0.5271
P-glycoprotein inhibitor II Non-inhibitor 0.9147
Renal organic cation transporter Non-inhibitor 0.9092
CYP450 2C9 substrate Non-substrate 0.817
CYP450 2D6 substrate Non-substrate 0.8187
CYP450 3A4 substrate Non-substrate 0.5428
CYP450 1A2 substrate Non-inhibitor 0.6109
CYP450 2C9 substrate Non-inhibitor 0.6785
CYP450 2D6 substrate Non-inhibitor 0.8311
CYP450 2C19 substrate Non-inhibitor 0.6555
CYP450 3A4 substrate Inhibitor 0.5929
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6663
Ames test Non AMES toxic 0.5413
Carcinogenicity Non-carcinogens 0.6816
Biodegradation Not ready biodegradable 0.9951
Rat acute toxicity 2.4033 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9907
hERG inhibition (predictor II) Non-inhibitor 0.5746
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.13e-02 g/lALOGPS
logP2.64ALOGPS
logP3.98ChemAxon
logS-4.2ALOGPS
pKa (strongest acidic)11.88ChemAxon
pKa (strongest basic)-3ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count4ChemAxon
polar surface area90.82ChemAxon
rotatable bond count7ChemAxon
refractivity96.14ChemAxon
polarizability37.56ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound9826528
PubChem Substance99443572
ChemSpider8002271
HET4BM
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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Drug created on September 15, 2010 15:18 / Updated on September 16, 2013 18:05