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Identification
Name(5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
Accession NumberDB06892
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 452.1671
Monoisotopic: 451.984470295
Chemical FormulaC15H12F3IN2O3
InChI KeyInChIKey=BDLJJGJCIWWATJ-OOHURIHSSA-N
InChI
InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1
IUPAC Name
(5S,6Z)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
SMILES
[H][C@@]1(F)C(F)=CC=C(C(=O)NOCCO)\C1=N\C1=C(F)C=C(I)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassHalobenzenes
Direct parentIodobenzenes
Alternative parentsFluorobenzenes; Aryl Iodides; Aryl Fluorides; Azomethines; Primary Alcohols; Polyamines; Carboxylic Acid Amides; Enolates; Organofluorides; Organoiodides; Alkyl Fluorides
Substituentsaryl fluoride; aryl halide; aryl iodide; azomethine; carboxamide group; primary alcohol; enolate; polyamine; carboxylic acid derivative; organoiodide; organohalogen; organofluoride; amine; alcohol; organonitrogen compound; alkyl halide; alkyl fluoride
Classification descriptionThis compound belongs to the iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
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 + 0.8056
Blood Brain Barrier + 0.8717
Caco-2 permeable - 0.5832
P-glycoprotein substrate Non-substrate 0.5649
P-glycoprotein inhibitor I Inhibitor 0.8055
P-glycoprotein inhibitor II Non-inhibitor 0.6036
Renal organic cation transporter Non-inhibitor 0.7835
CYP450 2C9 substrate Non-substrate 0.7935
CYP450 2D6 substrate Non-substrate 0.8047
CYP450 3A4 substrate Non-substrate 0.5126
CYP450 1A2 substrate Inhibitor 0.5632
CYP450 2C9 substrate Non-inhibitor 0.6155
CYP450 2D6 substrate Non-inhibitor 0.8065
CYP450 2C19 substrate Non-inhibitor 0.5562
CYP450 3A4 substrate Non-inhibitor 0.5184
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7154
Ames test Non AMES toxic 0.5
Carcinogenicity Non-carcinogens 0.6722
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5088 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9756
hERG inhibition (predictor II) Inhibitor 0.6452
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.56e-02 g/lALOGPS
logP2.71ALOGPS
logP2.77ChemAxon
logS-4.5ALOGPS
pKa (strongest acidic)8.13ChemAxon
pKa (strongest basic)-2.8ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area70.92ChemAxon
rotatable bond count5ChemAxon
refractivity92.99ChemAxon
polarizability34.91ChemAxon
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 Compound46937033
PubChem Substance99443363
HET1CX
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 15:17 / Updated on September 16, 2013 18:04