LY-2452473
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- LY-2452473
- DrugBank Accession Number
- DB12573
- Background
Ly2452473 is under investigation for the supportive care of Prostate Cancer. Ly2452473 has been investigated for the treatment of Erectile Dysfunction.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 374.444
Monoisotopic: 374.174275964 - Chemical Formula
- C22H22N4O2
- Synonyms
- Not Available
- External IDs
- LY2452473
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 n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- N-alkylindoles
- Direct Parent
- N-alkylindoles
- Alternative Parents
- 3-alkylindoles / Substituted pyrroles / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Carbamate esters / Organic carbonic acids and derivatives / Nitriles / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- 3-alkylindole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbamic acid ester / Carbonic acid derivative / Carbonitrile / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XKW9MYF94Y
- CAS number
- 1029692-15-6
- InChI Key
- IHIWYQYVBNODSV-KRWDZBQOSA-N
- InChI
- InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1
- IUPAC Name
- propan-2-yl N-[(2S)-7-cyano-4-[(pyridin-2-yl)methyl]-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]carbamate
- SMILES
- CC(C)OC(=O)N[C@@H]1CC2=C(C1)C1=CC(=CC=C1N2CC1=CC=CC=N1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24963749
- PubChem Substance
- 347828795
- ChemSpider
- 26499021
- ChEMBL
- CHEMBL3542265
- ZINC
- ZINC000067802526
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Supportive Care Prostate Cancer 1 2 Completed Treatment Erectile Dysfunction 1 1 Completed Not Available Healthy Volunteers (HV) 1 1 Completed Treatment Erectile Dysfunction 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0565 mg/mL ALOGPS logP 3.42 ALOGPS logP 3.16 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 14.24 Chemaxon pKa (Strongest Basic) 4.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 79.94 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 106.13 m3·mol-1 Chemaxon Polarizability 40.77 Å3 Chemaxon Number of Rings 4 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-9614fd86ff9b66866a79 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01vo-8049000000-2b74d9e0caadf7879d67 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00fr-0096000000-a9bf897042c6fdd8e0e7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9032000000-2d7539d5e87fd181dda2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01pp-3193000000-175e985c220eb02e37df Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2090000000-7b98f9b06996e3c776e4 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]- 202.7162171 predictedDarkChem Lite v0.1.0 [M-H]- 194.64745 predictedDeepCCS 1.0 (2019) [M+H]+ 202.7530171 predictedDarkChem Lite v0.1.0 [M+H]+ 197.00545 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.2045171 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.85889 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:57 / Updated at June 12, 2020 16:53