LY-2874455
Star1
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- LY-2874455
- DrugBank Accession Number
- DB13022
- Background
LY2874455 has been used in trials studying the treatment of Advanced Cancer.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 444.32
Monoisotopic: 443.0915803 - Chemical Formula
- C21H19Cl2N5O2
- Synonyms
- Not Available
- External IDs
- LY2874455
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 indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzopyrazoles
- Sub Class
- Indazoles
- Direct Parent
- Indazoles
- Alternative Parents
- Polyhalopyridines / Phenol ethers / Alkyl aryl ethers / Aryl chlorides / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Alkanolamines / Primary alcohols / Organochlorides show 1 more
- Substituents
- Alcohol / Alkanolamine / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Benzopyrazole show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E9M363811V
- CAS number
- 1254473-64-7
- InChI Key
- GKJCVYLDJWTWQU-CXLRFSCWSA-N
- InChI
- InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1
- IUPAC Name
- 2-{4-[(E)-2-{5-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]-1H-indazol-3-yl}ethenyl]-1H-pyrazol-1-yl}ethan-1-ol
- SMILES
- C[C@@H](OC1=CC=C2NN=C(\C=C\C3=CN(CCO)N=C3)C2=C1)C1=C(Cl)C=NC=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46944259
- PubChem Substance
- 347829156
- ChemSpider
- 28189058
- BindingDB
- 50189781
- ChEMBL
- CHEMBL3828009
- ZINC
- ZINC000073069242
- PDBe Ligand
- 6LF
- PDB Entries
- 5jkg / 5xff / 5xfj
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Advanced Malignant Neoplasm 1 1 Completed Treatment Refractory Adult Acute Myeloid Leukemia / Relapsed Adult Acute Myeloid Leukemia 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 0.00392 mg/mL ALOGPS logP 4.2 ALOGPS logP 3.58 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 14.13 Chemaxon pKa (Strongest Basic) 2.46 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 88.85 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 129.22 m3·mol-1 Chemaxon Polarizability 45.1 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 Yes 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 splash10-0006-0000900000-cbaa9ac1c7e27d171ba0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-1bdd7ec1055a9d9b5fd8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-0001900000-a8af14afb247d713270b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-2393100000-c15b22e758535d0b24f4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fbc-0293000000-6b6366ba9349d8a8b704 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9064100000-c1e6d38711219f4106ad 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]- 198.79329 predictedDeepCCS 1.0 (2019) [M+H]+ 201.15129 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.24443 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 02:07 / Updated at June 12, 2020 16:53