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
Thumb
Weight
Average: 444.32
Monoisotopic: 443.0915803
Chemical Formula
C21H19Cl2N5O2
Synonyms
Not Available
External IDs
  • LY2874455

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
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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 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
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
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAcute Myeloid Leukemia, Relapsed, Adult / Refractory Adult Acute Myeloid Leukemia1
1CompletedTreatmentCancer, Advanced1

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 Solubility0.00392 mg/mLALOGPS
logP4.2ALOGPS
logP3.58ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)14.13ChemAxon
pKa (Strongest Basic)2.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.85 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity129.22 m3·mol-1ChemAxon
Polarizability45.1 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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

Drug created at October 21, 2016 02:07 / Updated at June 12, 2020 16:53