Jump to section
IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyBMS-564929
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Name
- BMS-564929
- Accession Number
- DB07286
- Type
- Small Molecule
- Groups
- Experimental
- Description
BMS-564,929 is an investigational selective androgen receptor modulator (SARM) which is being developed by Bristol-Myers Squibb for treatment of the symptoms of age-related decline in androgen levels in men ("andropause").
- Structure
- Synonyms
- Not Available
- External IDs
- BMS-564,929 / BMS-564929
- Categories
- Not Available
- UNII
- 9BLW27W4X7
- CAS number
- 627530-84-1
- Weight
- Average: 305.716
Monoisotopic: 305.056718972 - Chemical Formula
- C14H12ClN3O3
- InChI Key
- KEJORAMIZFOODM-PWSUYJOCSA-N
- InChI
- InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
- IUPAC Name
- 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile
- SMILES
- [H][C@@]1(O)CCN2C(=O)N(C(=O)[C@]12[H])C1=C(C)C(Cl)=C(C=C1)C#N
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UAndrogen receptor Not Available 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9882972
- PubChem Substance
- 99443757
- ChemSpider
- 8058647
- ChEMBL
- CHEMBL229264
- HET
- 8NH
- Wikipedia
- BMS-564,929
- PDB Entries
- 2nw4
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 1.09 mg/mL ALOGPS logP 1 ALOGPS logP 1.1 ChemAxon logS -2.4 ALOGPS pKa (Strongest Acidic) 12.27 ChemAxon pKa (Strongest Basic) -3.1 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 84.64 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 74.79 m3·mol-1 ChemAxon Polarizability 29.36 Å3 ChemAxon Number of Rings 3 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
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8633 Caco-2 permeable - 0.5166 P-glycoprotein substrate Non-substrate 0.5065 P-glycoprotein inhibitor I Non-inhibitor 0.754 P-glycoprotein inhibitor II Non-inhibitor 0.779 Renal organic cation transporter Non-inhibitor 0.8427 CYP450 2C9 substrate Non-substrate 0.6876 CYP450 2D6 substrate Non-substrate 0.8372 CYP450 3A4 substrate Substrate 0.5854 CYP450 1A2 substrate Non-inhibitor 0.5391 CYP450 2C9 inhibitor Non-inhibitor 0.7438 CYP450 2D6 inhibitor Non-inhibitor 0.8775 CYP450 2C19 inhibitor Non-inhibitor 0.6014 CYP450 3A4 inhibitor Non-inhibitor 0.9159 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8492 Ames test Non AMES toxic 0.6911 Carcinogenicity Non-carcinogens 0.8544 Biodegradation Not ready biodegradable 0.9747 Rat acute toxicity 2.3568 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8174 hERG inhibition (predictor II) Non-inhibitor 0.7634
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azolidines
- Sub Class
- Imidazolidines
- Direct Parent
- Phenylhydantoins
- Alternative Parents
- Phenylimidazolidines / Alpha amino acids and derivatives / Benzonitriles / Toluenes / N-acyl ureas / Chlorobenzenes / Aryl chlorides / Pyrrolidines / Dicarboximides / Secondary alcohols show 7 more
- Substituents
- 3-phenylhydantoin / Phenylimidazolidine / Alpha-amino acid or derivatives / Benzonitrile / Chlorobenzene / Ureide / Toluene / Halobenzene / N-acyl urea / Benzenoid show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription ...
- Gene Name
- AR
- Uniprot ID
- P10275
- Uniprot Name
- Androgen receptor
- Molecular Weight
- 98987.9 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. [PubMed:10592235]
Drug created on September 15, 2010 15:20 / Updated on November 02, 2018 06:30