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Identification
NameN-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
Accession NumberDB07080
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 481.333
Monoisotopic: 481.03941779
Chemical FormulaC17H12F9NO3S
InChI KeySGIWFELWJPNFDH-UHFFFAOYSA-N
InChI
InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
IUPAC Name
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILES
OC(C1=CC=C(C=C1)N(CC(F)(F)F)S(=O)(=O)C1=CC=CC=C1)(C(F)(F)F)C(F)(F)F
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassSulfanilides
Direct parentSulfanilides
Alternative parentsBenzenesulfonamides; Sulfonyls; Tertiary Alcohols; Sulfonamides; Fluorohydrins; Polyamines; Organofluorides; Alkyl Fluorides
Substituentssulfonyl; sulfonamide; sulfonic acid derivative; tertiary alcohol; fluorohydrin; halohydrin; polyamine; alcohol; amine; organonitrogen compound; organofluoride; organohalogen; alkyl halide; alkyl fluoride
Classification descriptionThis compound belongs to the sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
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 + 1.0
Blood Brain Barrier + 0.9535
Caco-2 permeable - 0.5297
P-glycoprotein substrate Non-substrate 0.884
P-glycoprotein inhibitor I Non-inhibitor 0.6938
P-glycoprotein inhibitor II Inhibitor 0.5726
Renal organic cation transporter Non-inhibitor 0.8139
CYP450 2C9 substrate Non-substrate 0.6479
CYP450 2D6 substrate Non-substrate 0.7953
CYP450 3A4 substrate Non-substrate 0.5883
CYP450 1A2 substrate Inhibitor 0.5124
CYP450 2C9 substrate Inhibitor 0.5544
CYP450 2D6 substrate Non-inhibitor 0.8282
CYP450 2C19 substrate Inhibitor 0.7733
CYP450 3A4 substrate Inhibitor 0.6695
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7248
Ames test Non AMES toxic 0.7107
Carcinogenicity Non-carcinogens 0.5682
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.3437 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9499
hERG inhibition (predictor II) Non-inhibitor 0.6337
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.67e-03 g/lALOGPS
logP3.83ALOGPS
logP4.77ChemAxon
logS-4.7ALOGPS
pKa (strongest acidic)7.45ChemAxon
pKa (strongest basic)-6.1ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area57.61ChemAxon
rotatable bond count7ChemAxon
refractivity90.51ChemAxon
polarizability35.14ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound447912
PubChem Substance99443551
ChemSpider394870
IUPHAR2755
Guide to Pharmacology2755
HET444
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Oxysterols receptor LXR-beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Oxysterols receptor LXR-beta P55055 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

2. Nuclear receptor coactivator 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nuclear receptor coactivator 2 Q15596 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

3. Retinoic acid receptor RXR-beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Retinoic acid receptor RXR-beta P28702 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

4. Oxysterols receptor LXR-alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Oxysterols receptor LXR-alpha Q13133 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

5. Nuclear receptor coactivator 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nuclear receptor coactivator 1 Q15788 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

6. Nuclear receptor subfamily 1 group I member 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nuclear receptor subfamily 1 group I member 2 O75469 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 15:18 / Updated on September 16, 2013 18:05