LY-2090314

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
LY-2090314
Accession Number
DB11913
Type
Small Molecule
Groups
Investigational
Description

Ly2090314 has been used in trials studying the treatment of Leukemia, Advanced Cancer, and Pancreatic Cancer.

Structure
Thumb
Synonyms
Not Available
External IDs
LY2090314
Categories
UNII
822M3GYM67
CAS number
603288-22-8
Weight
Average: 512.545
Monoisotopic: 512.197216852
Chemical Formula
C28H25FN6O3
InChI Key
HRJWTAWVFDCTGO-UHFFFAOYSA-N
InChI
InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
IUPAC Name
3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-3-yl]-4-{imidazo[1,2-a]pyridin-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione
SMILES
FC1=CC2=C3N(CCN(C2)C(=O)N2CCCCC2)C=C(C3=C1)C1=C(C(=O)NC1=O)C1=CN=C2C=CC=CN12

Pharmacology

Indication
Not Available
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
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
10029385
PubChem Substance
347828245
ChemSpider
8204956
BindingDB
50150699
ChEMBL
CHEMBL362558

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCancer, Advanced1
1, 2TerminatedTreatmentMalignant Neoplasm of Pancreas1
2CompletedTreatmentLeukemias1

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 Solubility0.0323 mg/mLALOGPS
logP2.81ALOGPS
logP1.83ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.82ChemAxon
pKa (Strongest Basic)5.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area91.95 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity139.67 m3·mol-1ChemAxon
Polarizability53.14 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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/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 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodiazepines
Sub Class
1,4-benzodiazepines
Direct Parent
1,4-benzodiazepines
Alternative Parents
Piperidinecarboxamides / Imidazo[1,2-a]pyridines / Imidazopyridines / Indoles / Maleimides / Aryl fluorides / Substituted pyrroles / Benzenoids / Pyridines and derivatives / N-substituted imidazoles
show 11 more
Substituents
1,4-benzodiazepine / Imidazopyridine / Indole / Indole or derivatives / 1-piperidinecarboxamide / Piperidinecarboxamide / Imidazo[1,2-a]pyridine / Maleimide / Aryl fluoride / Benzenoid
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:59 / Updated on June 04, 2019 07:28