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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
N-(2-aminoethyl)-5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-amine
SMILES
NCCNC1=NN=C(O1)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
SubclassHalobenzenes
Direct parentIodobenzenes
Alternative parentsFluorobenzenes; Aryl Iodides; Aryl Fluorides; Oxadiazoles; Secondary Amines; Polyamines; Organoiodides; Monoalkylamines; Organofluorides
Substituentsaryl fluoride; aryl halide; aryl iodide; oxadiazole; azole; polyamine; secondary amine; organofluoride; organoiodide; primary amine; organohalogen; amine; primary aliphatic amine; organonitrogen compound
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 + 0.9952
Blood Brain Barrier + 0.9584
Caco-2 permeable - 0.6065
P-glycoprotein substrate Non-substrate 0.5845
P-glycoprotein inhibitor I Non-inhibitor 0.5993
P-glycoprotein inhibitor II Non-inhibitor 0.9135
Renal organic cation transporter Non-inhibitor 0.7354
CYP450 2C9 substrate Non-substrate 0.8712
CYP450 2D6 substrate Non-substrate 0.7925
CYP450 3A4 substrate Non-substrate 0.5624
CYP450 1A2 substrate Inhibitor 0.7785
CYP450 2C9 substrate Non-inhibitor 0.6183
CYP450 2D6 substrate Non-inhibitor 0.7212
CYP450 2C19 substrate Non-inhibitor 0.527
CYP450 3A4 substrate Non-inhibitor 0.7121
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7395
Ames test Non AMES toxic 0.573
Carcinogenicity Non-carcinogens 0.671
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5985 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.6635
hERG inhibition (predictor II) Inhibitor 0.6706
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0636ALOGPS
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 RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound25023709
PubChem Substance99444601
ChemSpider24702195
HETLUG
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