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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzoic acids and derivatives
Alternative Parents
Substituents
  • 4-halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Aminobenzoic acid or derivatives
  • Benzamide
  • Substituted aniline
  • Benzoyl
  • Iodobenzene
  • Halobenzene
  • Fluorobenzene
  • Bromobenzene
  • Aniline
  • Aryl iodide
  • Aryl halide
  • Aryl fluoride
  • Aryl bromide
  • Vinylogous amide
  • Secondary alcohol
  • Carboxamide group
  • 1,2-diol
  • Secondary amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organoiodide
  • Organofluoride
  • Organobromide
  • Organohalogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.5971
Blood Brain Barrier+0.8278
Caco-2 permeable-0.5984
P-glycoprotein substrateNon-substrate0.6451
P-glycoprotein inhibitor IInhibitor0.5527
P-glycoprotein inhibitor IINon-inhibitor0.8891
Renal organic cation transporterNon-inhibitor0.9038
CYP450 2C9 substrateNon-substrate0.8171
CYP450 2D6 substrateNon-substrate0.8173
CYP450 3A4 substrateNon-substrate0.5413
CYP450 1A2 substrateNon-inhibitor0.5917
CYP450 2C9 substrateNon-inhibitor0.6478
CYP450 2D6 substrateNon-inhibitor0.8292
CYP450 2C19 substrateNon-inhibitor0.6306
CYP450 3A4 substrateInhibitor0.6312
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.737
Ames testNon AMES toxic0.5475
CarcinogenicityNon-carcinogens0.6861
BiodegradationNot ready biodegradable0.9964
Rat acute toxicity2.4361 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9906
hERG inhibition (predictor II)Non-inhibitor0.5694
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0115 mg/mLALOGPS
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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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