S-40503
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- S-40503
- DrugBank Accession Number
- DB13938
- Background
S-40503 is an investigational selective androgen receptor modulator (SARM) developed for the treatment of osteoporosis by the Japanese company Kaken Pharmaceuticals.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 293.367
Monoisotopic: 293.173941613 - Chemical Formula
- C15H23N3O3
- Synonyms
- 2-(4-(Dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol
- External IDs
- S-40503
- S40503
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 nitroquinolines and derivatives. These are compounds containing a nitro group attached to a quinoline moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Nitroquinolines and derivatives
- Direct Parent
- Nitroquinolines and derivatives
- Alternative Parents
- 4-aminoquinolines / Hydroquinolines / Nitroaromatic compounds / Secondary alkylarylamines / Aralkylamines / Benzenoids / 1,3-aminoalcohols / Trialkylamines / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds show 6 more
- Substituents
- 1,3-aminoalcohol / 4-aminoquinoline / Alcohol / Allyl-type 1,3-dipolar organic compound / Amine / Aminoquinoline / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TBF49WHM83
- CAS number
- 404920-28-1
- InChI Key
- YNYAUBNZRZVNLX-KBPBESRZSA-N
- InChI
- InChI=1S/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3/t13-,14-/m0/s1
- IUPAC Name
- 2-[(2S,4S)-4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol
- SMILES
- [H][C@]1(C[C@]([H])(N(C)C)C2=C(N1)C=CC(=C2)N(=O)=O)C(C)(C)CO
References
- General References
- Not Available
- External Links
- ChemSpider
- 28484571
- BindingDB
- 50355936
- ChEMBL
- CHEMBL1910411
- ZINC
- ZINC000013919811
- Wikipedia
- S-40503
Clinical Trials
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 0.552 mg/mL ALOGPS logP 2.27 ALOGPS logP 1.68 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 14.5 Chemaxon pKa (Strongest Basic) 8.3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 81.32 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 84.27 m3·mol-1 Chemaxon Polarizability 31.39 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at December 22, 2017 21:02 / Updated at June 12, 2020 16:53