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Galeterone

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Data Packages
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Identification

Generic Name
Galeterone
DrugBank Accession Number
DB12415
Background

Galeterone has been used in trials studying the treatment of Prostate Cancer.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 388.5451
Monoisotopic: 388.251463656
Chemical Formula
C26H32N2O
Synonyms
  • Galeterone
External IDs
  • TOK 001
  • TOK-001
  • VN 124
  • VN-124
  • VN/124
  • VN/124-1
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AAndrogen receptor
inhibitor
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Androstane steroids
Direct Parent
Androgens and derivatives
Alternative Parents
3-beta-hydroxysteroids / 3-beta-hydroxy delta-5-steroids / Delta-5-steroids / Benzimidazoles / N-substituted imidazoles / Benzenoids / Heteroaromatic compounds / Secondary alcohols / Cyclic alcohols and derivatives / Azacyclic compounds
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Substituents
3-beta-hydroxy-delta-5-steroid / 3-beta-hydroxysteroid / 3-hydroxy-delta-5-steroid / 3-hydroxysteroid / Alcohol / Androgen-skeleton / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
WA33E149SW
CAS number
851983-85-2
InChI Key
PAFKTGFSEFKSQG-PAASFTFBSA-N
InChI
InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
IUPAC Name
(3aS,3bR,7S,9aR,9bS,11aS)-1-(1H-1,3-benzodiazol-1-yl)-9a,11a-dimethyl-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
SMILES
[H][C@@]12CC=C(N3C=NC4=CC=CC=C34)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C

References

General References
Not Available
PubChem Compound
11188409
PubChem Substance
347828659
ChemSpider
9363493
BindingDB
50435990
ChEMBL
CHEMBL2105738
ZINC
ZINC000006718442
PDBe Ligand
TOK
Wikipedia
Galeterone
PDB Entries
3swz

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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3TerminatedTreatmentProstate Cancer1somestatusstop reasonjust information to hide
2RecruitingTreatmentAdvanced Pancreatic Cancers1somestatusstop reasonjust information to hide
2TerminatedTreatmentProstate Cancer1somestatusstop reasonjust information to hide
1CompletedBasic ScienceHealthy Volunteers (HV)1somestatusstop reasonjust information to hide
1CompletedTreatmentProstate Cancer1somestatusstop reasonjust information to hide

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00219 mg/mLALOGPS
logP5.95ALOGPS
logP4.47Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)18.2Chemaxon
pKa (Strongest Basic)4.97Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.05 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity118.58 m3·mol-1Chemaxon
Polarizability46.66 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-743f60b1a07c7f2e860e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-1a8dff21374dd2a97de5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0339000000-a7281e7ba0be1a2a8231
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-368a213d7c7abd92410a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0529000000-76e78fa73bdb5c2269d5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-1921000000-8084d3cde38dde60d8c8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.0515
predicted
DeepCCS 1.0 (2019)
[M+H]+195.9469
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.21754
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Androgen receptor
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues (PubMed:19022849). Transcription factor activity is modulated by bound coactivator and corepressor proteins like ZBTB7A that recruits NCOR1 and NCOR2 to the androgen response elements/ARE on target genes, negatively regulating androgen receptor signaling and androgen-induced cell proliferation (PubMed:20812024). Transcription activation is also down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3 and ZIPK/DAPK3
Specific Function
androgen binding
Gene Name
AR
Uniprot ID
P10275
Uniprot Name
Androgen receptor
Molecular Weight
99187.115 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at October 20, 2016 22:17 / Updated at August 27, 2024 19:15