BMS-564929

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
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

Adverse Effects
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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
PubChem Compound
9882972
PubChem Substance
99443757
ChemSpider
8058647
ChEMBL
CHEMBL229264
ZINC
ZINC000003938678
PDBe Ligand
8NH
Wikipedia
BMS-564,929
PDB Entries
2nw4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)10.86Chemaxon
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-MSsplash10-01r6-9720000000-61be6217308f4e5aafeb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-025203ef9408f807fb18
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2009000000-68ab2192240d9b86f8a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9132000000-a1d7a8c8604279b9a4d9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0359000000-efad2594765e6da19a25
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-3980000000-20b70cb64f8ef817a0ce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-e04829dcaa52b465af89
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.41089
predicted
DeepCCS 1.0 (2019)
[M+H]+166.80647
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.76752
predicted
DeepCCS 1.0 (2019)

Targets

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Details
1. 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. [Article]

Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52