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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
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: 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[8.7.0.0²,⁷.0¹¹,¹⁵]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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassEstrane steroids
Direct ParentEstrogens and derivatives
Alternative Parents
Substituents
  • Estrogen-skeleton
  • 17-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • Phenanthrene
  • Tetralin
  • Benzenoid
  • N-acyl-amine
  • Tertiary carboxylic acid amide
  • Cyclic alcohol
  • Tertiary amine
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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+1.0
Blood Brain Barrier+0.9482
Caco-2 permeable+0.6647
P-glycoprotein substrateSubstrate0.821
P-glycoprotein inhibitor INon-inhibitor0.6207
P-glycoprotein inhibitor IINon-inhibitor0.6631
Renal organic cation transporterNon-inhibitor0.6958
CYP450 2C9 substrateNon-substrate0.7826
CYP450 2D6 substrateNon-substrate0.5567
CYP450 3A4 substrateSubstrate0.8458
CYP450 1A2 substrateNon-inhibitor0.5645
CYP450 2C9 substrateNon-inhibitor0.5821
CYP450 2D6 substrateNon-inhibitor0.5668
CYP450 2C19 substrateNon-inhibitor0.6796
CYP450 3A4 substrateInhibitor0.7412
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6306
Ames testNon AMES toxic0.7444
CarcinogenicityNon-carcinogens0.8426
BiodegradationNot ready biodegradable0.9953
Rat acute toxicity2.7601 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9731
hERG inhibition (predictor II)Inhibitor0.5841
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000143 mg/mLALOGPS
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 Area60.77 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity157.62 m3·mol-1ChemAxon
Polarizability66.31 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
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. 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