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Identification
Name5-Bromo-N-(2,3-Dihydroxypropoxy)-3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)Amino]Benzamide
Accession NumberDB03115  (EXPT00634)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 561.089
Monoisotopic: 559.905547596
Chemical FormulaC16H13BrF3IN2O4
InChI KeyXXSSGBYXSKOLAM-MRVPVSSYSA-N
InChI
InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m1/s1
IUPAC Name
5-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
SMILES
OC[C@@H](O)CONC(=O)C1=CC(Br)=C(F)C(F)=C1NC1=CC=C(I)C=C1F
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzamides
Direct parentBenzamides
Alternative parentsBenzoyl Derivatives; Iodobenzenes; Bromobenzenes; Fluorobenzenes; Trioses; Aryl Fluorides; Aryl Bromides; Aryl Iodides; 1,2-Diols; Secondary Alcohols; Carboxylic Acid Amides; Enolates; Primary Alcohols; Secondary Amines; Polyamines; Organobromides; Organofluorides; Organoiodides
Substituentsbenzoyl; fluorobenzene; bromobenzene; iodobenzene; aryl halide; saccharide; aryl fluoride; monosaccharide; triose monosaccharide; aryl bromide; aryl iodide; secondary alcohol; 1,2-diol; carboxamide group; secondary amine; polyamine; enolate; primary alcohol; carboxylic acid derivative; organoiodide; organobromide; organofluoride; organohalogen; 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 + 0.5971
Blood Brain Barrier + 0.8278
Caco-2 permeable - 0.5984
P-glycoprotein substrate Non-substrate 0.6451
P-glycoprotein inhibitor I Inhibitor 0.5527
P-glycoprotein inhibitor II Non-inhibitor 0.8891
Renal organic cation transporter Non-inhibitor 0.9038
CYP450 2C9 substrate Non-substrate 0.8171
CYP450 2D6 substrate Non-substrate 0.8173
CYP450 3A4 substrate Non-substrate 0.5413
CYP450 1A2 substrate Non-inhibitor 0.5917
CYP450 2C9 substrate Non-inhibitor 0.6478
CYP450 2D6 substrate Non-inhibitor 0.8292
CYP450 2C19 substrate Non-inhibitor 0.6306
CYP450 3A4 substrate Inhibitor 0.6312
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.737
Ames test Non AMES toxic 0.5475
Carcinogenicity Non-carcinogens 0.6861
Biodegradation Not ready biodegradable 0.9964
Rat acute toxicity 2.4361 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9906
hERG inhibition (predictor II) Non-inhibitor 0.5694
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0115ALOGPS
logP3.17ALOGPS
logP4.74ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.61ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.82 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity103.76 m3·mol-1ChemAxon
Polarizability41.55 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound17753852
PubChem Substance46505983
HETBBM
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20