This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- LGD-2226
- DrugBank Accession Number
- DB08089
- Background
An androgen receptor modulator.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for LGD-2226 (DB08089)
- Weight
- Average: 392.2197
Monoisotopic: 392.057116765 - Chemical Formula
- C14H9F9N2O
- Synonyms
- 6-(Bis-(2,2,2-trifluoroethyl)amino)-4-trifluoromethyl-1H-quinolin-2-one
- External IDs
- LGD-2226
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism AAndrogen receptor inhibitorHumans - 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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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 aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Aminoquinolines and derivatives
- Direct Parent
- Aminoquinolines and derivatives
- Alternative Parents
- Hydroquinolones / Hydroquinolines / Nitrogen mustard compounds / Dialkylarylamines / Pyridinones / Benzenoids / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Aminoquinoline / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Dihydroquinoline / Dihydroquinolone show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- RI376RM5MT
- CAS number
- 328947-93-9
- InChI Key
- ULBPQWIGZUGPHU-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)
- IUPAC Name
- 6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
- SMILES
- FC(F)(F)CN(CC(F)(F)F)C1=CC2=C(NC(=O)C=C2C(F)(F)F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11560224
- PubChem Substance
- 99444560
- ChemSpider
- 9734998
- BindingDB
- 18524
- ChEMBL
- CHEMBL436784
- ZINC
- ZINC000014968232
- PDBe Ligand
- LGD
- Wikipedia
- LGD-2226
- PDB Entries
- 2hvc
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00607 mg/mL ALOGPS logP 4.43 ALOGPS logP 4.28 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 14.43 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 32.34 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 75.82 m3·mol-1 Chemaxon Polarizability 27.34 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9922 Blood Brain Barrier + 0.9948 Caco-2 permeable + 0.513 P-glycoprotein substrate Non-substrate 0.5778 P-glycoprotein inhibitor I Non-inhibitor 0.7169 P-glycoprotein inhibitor II Inhibitor 0.819 Renal organic cation transporter Non-inhibitor 0.6552 CYP450 2C9 substrate Non-substrate 0.8499 CYP450 2D6 substrate Non-substrate 0.6289 CYP450 3A4 substrate Substrate 0.5724 CYP450 1A2 substrate Inhibitor 0.7234 CYP450 2C9 inhibitor Non-inhibitor 0.5384 CYP450 2D6 inhibitor Non-inhibitor 0.8825 CYP450 2C19 inhibitor Inhibitor 0.6699 CYP450 3A4 inhibitor Inhibitor 0.6119 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8958 Ames test Non AMES toxic 0.5231 Carcinogenicity Non-carcinogens 0.8766 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7295 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9502 hERG inhibition (predictor II) Inhibitor 0.6644
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-0429000000-6070cdff8b4094918239 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-6e71453c09f9464d7795 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-89e384a3207af129f699 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-a8adc3fbca581fc16384 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-75a019cb0d67357a39f5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-fd8101d203173fb2c812 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1019000000-9dfc6c8992cd041eaecc Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.54308 predictedDeepCCS 1.0 (2019) [M+H]+ 181.90108 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.64154 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- 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. [Article]
- 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 September 15, 2010 21:28 / Updated at August 26, 2024 19:22