LY-2452473

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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Contraindications & Blackbox Warnings
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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
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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
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
PubChem Compound
24963749
PubChem Substance
347828795
ChemSpider
26499021
ChEMBL
CHEMBL3542265
ZINC
ZINC000067802526

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedSupportive CareProstate Cancer1
2CompletedTreatmentErectile Dysfunction1
1CompletedNot AvailableHealthy Volunteers (HV)1
1CompletedTreatmentErectile Dysfunction1

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
PropertyValueSource
Water Solubility0.0565 mg/mLALOGPS
logP3.42ALOGPS
logP3.16Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)14.24Chemaxon
pKa (Strongest Basic)4.99Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area79.94 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity106.13 m3·mol-1Chemaxon
Polarizability40.77 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-9614fd86ff9b66866a79
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01vo-8049000000-2b74d9e0caadf7879d67
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-0096000000-a9bf897042c6fdd8e0e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9032000000-2d7539d5e87fd181dda2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pp-3193000000-175e985c220eb02e37df
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2090000000-7b98f9b06996e3c776e4
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]-202.7162171
predicted
DarkChem Lite v0.1.0
[M-H]-194.64745
predicted
DeepCCS 1.0 (2019)
[M+H]+202.7530171
predicted
DarkChem Lite v0.1.0
[M+H]+197.00545
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.2045171
predicted
DarkChem Lite v0.1.0
[M+Na]+203.85889
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:57 / Updated at June 12, 2020 16:53