LY-2874455

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-2874455
Accession Number
DB13022
Type
Small Molecule
Groups
Investigational
Description

LY2874455 has been used in trials studying the treatment of Advanced Cancer.

Structure
Thumb
Synonyms
Not Available
External IDs
LY2874455
Categories
UNII
E9M363811V
CAS number
1254473-64-7
Weight
Average: 444.32
Monoisotopic: 443.0915803
Chemical Formula
C21H19Cl2N5O2
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

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
46944259
PubChem Substance
347829156
ChemSpider
28189058
BindingDB
50189781
ChEMBL
CHEMBL3828009
HET
6LF
PDB Entries
5jkg / 5xff / 5xfj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCancer, Advanced1
1RecruitingTreatmentRefractory Adult Acute Myeloid Leukemia / Relapsed Adult Acute Myeloid Leukemia1

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

Taxonomy

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
Benzopyrazole / Indazole / Polyhalopyridine / Phenol ether / Alkyl aryl ether / Aryl chloride / Aryl halide / Benzenoid / Pyridine / Azole
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:07 / Updated on June 04, 2019 07:46