BMS-564929

Targets (1)
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
Thumb
3D
Similar Structures
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
TargetActionsOrganism
UAndrogen receptorNot AvailableHumans
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

Drug Interactions
Not Available
Food Interactions
Not Available

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

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility1.09 mg/mLALOGPS
logP1ALOGPS
logP1.1ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)12.27ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area84.64 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity74.79 m3·mol-1ChemAxon
Polarizability29.36 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8633
Caco-2 permeable-0.5166
P-glycoprotein substrateNon-substrate0.5065
P-glycoprotein inhibitor INon-inhibitor0.754
P-glycoprotein inhibitor IINon-inhibitor0.779
Renal organic cation transporterNon-inhibitor0.8427
CYP450 2C9 substrateNon-substrate0.6876
CYP450 2D6 substrateNon-substrate0.8372
CYP450 3A4 substrateSubstrate0.5854
CYP450 1A2 substrateNon-inhibitor0.5391
CYP450 2C9 inhibitorNon-inhibitor0.7438
CYP450 2D6 inhibitorNon-inhibitor0.8775
CYP450 2C19 inhibitorNon-inhibitor0.6014
CYP450 3A4 inhibitorNon-inhibitor0.9159
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8492
Ames testNon AMES toxic0.6911
CarcinogenicityNon-carcinogens0.8544
BiodegradationNot ready biodegradable0.9747
Rat acute toxicity2.3568 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8174
hERG inhibition (predictor II)Non-inhibitor0.7634
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot 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

Details1. Androgen 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
  1. 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