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Identification
NameN-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
Accession NumberDB08130
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: 475.207
Monoisotopic: 475.011688098
Chemical FormulaC16H13F3IN5O
InChI KeyFPDWDLAITHFTTP-UHFFFAOYSA-N
InChI
InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
IUPAC Name
N1-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
SMILES
NCCNC1=NN=C(O1)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as substituted anilines. These are organic compound containing an aniline group substituted at one or more positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilines
Direct ParentSubstituted anilines
Alternative Parents
Substituents
  • Substituted aniline
  • Secondary aliphatic/aromatic amine
  • Iodobenzene
  • Halobenzene
  • Fluorobenzene
  • Aryl iodide
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Oxadiazole
  • Azole
  • 1,3,4-oxadiazole
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organoiodide
  • Organofluoride
  • Organohalogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9952
Blood Brain Barrier+0.9584
Caco-2 permeable-0.6065
P-glycoprotein substrateNon-substrate0.5845
P-glycoprotein inhibitor INon-inhibitor0.5993
P-glycoprotein inhibitor IINon-inhibitor0.9135
Renal organic cation transporterNon-inhibitor0.7354
CYP450 2C9 substrateNon-substrate0.8712
CYP450 2D6 substrateNon-substrate0.7925
CYP450 3A4 substrateNon-substrate0.5624
CYP450 1A2 substrateInhibitor0.7785
CYP450 2C9 substrateNon-inhibitor0.6183
CYP450 2D6 substrateNon-inhibitor0.7212
CYP450 2C19 substrateNon-inhibitor0.527
CYP450 3A4 substrateNon-inhibitor0.7121
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7395
Ames testNon AMES toxic0.573
CarcinogenicityNon-carcinogens0.671
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5985 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6635
hERG inhibition (predictor II)Inhibitor0.6706
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0636 mg/mLALOGPS
logP3.81ALOGPS
logP2.7ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)11.75ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.2 m3·mol-1ChemAxon
Polarizability37.8 Å3ChemAxon
Number of Rings3ChemAxon
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 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 15:28 / Updated on September 16, 2013 18:08