BMS-564929
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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
- BMS-564929
- DrugBank Accession Number
- DB07286
- Background
BMS-564929 is an investigational therapeutic agent built to be a selective androgen receptor modulator (SARM). So far, it has been developed by Bristol-Myers Squibb for the symptomatic treatment of andropause.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 305.716
Monoisotopic: 305.056718972 - Chemical Formula
- C14H12ClN3O3
- Synonyms
- Not Available
- External IDs
- BMS-564,929
- BMS-564929
Pharmacology
- Indication
Not Available
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- 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
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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 / Alcohol / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Benzonitrile / Carbonic acid derivative show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9BLW27W4X7
- CAS number
- 627530-84-1
- 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]imidazol-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9882972
- PubChem Substance
- 99443757
- ChemSpider
- 8058647
- ChEMBL
- CHEMBL229264
- ZINC
- ZINC000003938678
- PDBe Ligand
- 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) 10.86 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 splash10-01r6-9720000000-61be6217308f4e5aafeb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-025203ef9408f807fb18 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-2009000000-68ab2192240d9b86f8a7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9132000000-a1d7a8c8604279b9a4d9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0359000000-efad2594765e6da19a25 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kb-3980000000-20b70cb64f8ef817a0ce Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100000000-e04829dcaa52b465af89 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]- 164.41089 predictedDeepCCS 1.0 (2019) [M+H]+ 166.80647 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.76752 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAndrogen receptor
- 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. [Article]
Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52