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Identification
NameN-Butyl-11-[(7r,8r,9s,13s,14s,17s)-3,17-Dihydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-Decahydro-6h-Cyclopenta[a]Phenanthren-7-Yl]-N-Methylundecanamide
Accession NumberDB03860  (EXPT00529)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 525.8054
Monoisotopic: 525.418194631
Chemical FormulaC34H55NO3
InChI KeyBVVFOLSZMQVDKV-ILEXQBCSSA-N
InChI
InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31-,33-,34+/m1/s1
IUPAC Name
N-butyl-11-[(1S,9R,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-9-yl]-N-methylundecanamide
SMILES
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=CC(O)=CC=C2[C@H]2CC[C@]3(C)[C@H](O)CC[C@H]3[C@H]12
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassSteroids and Steroid Derivatives
SubclassHydroxysteroids
Direct parentHydroxysteroids
Alternative parentsPhenanthrenes and Derivatives; N-acyl Amines; Tetralins; Phenols and Derivatives; Tertiary Carboxylic Acid Amides; Secondary Alcohols; Tertiary Amines; Cyclic Alcohols and Derivatives; Polyamines; Enolates; Enols; Carboxylic Acids
Substituentsphenanthrene; n-acyl-amine; tetralin; phenol derivative; benzene; tertiary carboxylic acid amide; cyclic alcohol; tertiary amine; carboxamide group; secondary alcohol; carboxylic acid derivative; polyamine; carboxylic acid; enolate; enol; alcohol; amine; organonitrogen compound
Classification descriptionThis compound belongs to the hydroxysteroids. These are compounds containing an steroid backbone, with at least one hydrogen substituted by an hydroxyl group.
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 + 0.9482
Caco-2 permeable + 0.6647
P-glycoprotein substrate Substrate 0.821
P-glycoprotein inhibitor I Non-inhibitor 0.6207
P-glycoprotein inhibitor II Non-inhibitor 0.6631
Renal organic cation transporter Non-inhibitor 0.6958
CYP450 2C9 substrate Non-substrate 0.7826
CYP450 2D6 substrate Non-substrate 0.5567
CYP450 3A4 substrate Substrate 0.8458
CYP450 1A2 substrate Non-inhibitor 0.5645
CYP450 2C9 substrate Non-inhibitor 0.5821
CYP450 2D6 substrate Non-inhibitor 0.5668
CYP450 2C19 substrate Non-inhibitor 0.6796
CYP450 3A4 substrate Inhibitor 0.7412
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6306
Ames test Non AMES toxic 0.7444
Carcinogenicity Non-carcinogens 0.8426
Biodegradation Not ready biodegradable 0.9953
Rat acute toxicity 2.7601 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9731
hERG inhibition (predictor II) Inhibitor 0.5841
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.43e-04 g/lALOGPS
logP7.88ALOGPS
logP8.12ChemAxon
logS-6.6ALOGPS
pKa (strongest acidic)10.32ChemAxon
pKa (strongest basic)0.29ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area60.77ChemAxon
rotatable bond count14ChemAxon
refractivity157.62ChemAxon
polarizability66.31ChemAxon
number of rings4ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936808
PubChem Substance46506133
HETAOE
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Estrogen receptor beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Estrogen receptor beta Q92731 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
  3. 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:22