LY-2090314
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- LY-2090314
- DrugBank Accession Number
- DB11913
- Background
Ly2090314 has been used in trials studying the treatment of Leukemia, Advanced Cancer, and Pancreatic Cancer.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 512.545
Monoisotopic: 512.197216852 - Chemical Formula
- C28H25FN6O3
- Synonyms
- Not Available
- External IDs
- LY2090314
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 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 / 1-piperidinecarboxamide / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxylic acid derivative show 26 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 822M3GYM67
- CAS number
- 603288-22-8
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10029385
- PubChem Substance
- 347828245
- ChemSpider
- 8204956
- BindingDB
- 50150699
- ChEMBL
- CHEMBL362558
- ZINC
- ZINC000003817327
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Leukemias 1 1 Completed Treatment Advanced Malignant Neoplasm 1 1, 2 Terminated Treatment Pancreatic Cancer 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 0.0323 mg/mL ALOGPS logP 2.81 ALOGPS logP 1.83 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.82 Chemaxon pKa (Strongest Basic) 5.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 91.95 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 139.67 m3·mol-1 Chemaxon Polarizability 53.14 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.06847 predictedDeepCCS 1.0 (2019) [M+H]+ 218.46404 predictedDeepCCS 1.0 (2019) [M+Na]+ 224.40523 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:59 / Updated at June 12, 2020 16:53