NAV

LY-2608204

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

Identification

Generic Name
LY-2608204
DrugBank Accession Number
DB12284
Background

LY2608204 has been used in trials studying the treatment of Diabetes Mellitus, Type 2.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 559.8
Monoisotopic: 559.199705585
Chemical Formula
C28H37N3O3S3
Synonyms
Not Available
External IDs
  • LY2608204
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1
inhibitor
Humans
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
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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 phenylacetamides. These are amide derivatives of phenylacetic acids.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylacetamides
Direct Parent
Phenylacetamides
Alternative Parents
Benzenesulfonyl compounds / N-arylamides / 2,5-disubstituted thiazoles / Alkylarylthioethers / Cyclopropanecarboxylic acids and derivatives / N-alkylpyrrolidines / Sulfones / Heteroaromatic compounds / Trialkylamines / Amino acids and derivatives
show 6 more
Substituents
2,5-disubstituted 1,3-thiazole / Alkylarylthioether / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Aryl thioether / Azacycle / Azole / Benzenesulfonyl group / Carbonyl group
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5A0L003HEY
CAS number
1234703-40-2
InChI Key
QIIVJLHCZUTGSD-CUBQBAPOSA-N
InChI
InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1
IUPAC Name
(1R,2S)-2-cyclohexyl-1-[4-(cyclopropanesulfonyl)phenyl]-N-(5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
SMILES
O=C(NC1=NC=C(SCCN2CCCC2)S1)[C@@]1(C[C@H]1C1CCCCC1)C1=CC=C(C=C1)S(=O)(=O)C1CC1

References

General References
Not Available
PubChem Compound
46832368
PubChem Substance
347828552
ChemSpider
26323625
ZINC
ZINC000070471849

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2WithdrawnTreatmentType 2 Diabetes Mellitus1
1CompletedBasic ScienceHealthy Volunteers (HV)1
1CompletedOtherType 2 Diabetes Mellitus1

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 Solubility0.000932 mg/mLALOGPS
logP5.15ALOGPS
logP5.48Chemaxon
logS-5.8ALOGPS
pKa (Strongest Acidic)10.67Chemaxon
pKa (Strongest Basic)8Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area79.37 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity152.03 m3·mol-1Chemaxon
Polarizability61.93 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-03di-0000390000-43996106a3ebe7f025e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1100090000-f09bfba0cd2f7c4dc40c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-2003950000-c3cb7fd5e59dc5819bbb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900100000-bce07fd64557e858bc6a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fs-4913320000-2926d4df1cdbd1fbef08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-5924500000-f718955f38a4cee41e36
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.16435
predicted
DeepCCS 1.0 (2019)
[M+H]+221.55992
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.47244
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/threonine-protein kinase Chk1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
Gene Name
CHEK1
Uniprot ID
O14757
Uniprot Name
Serine/threonine-protein kinase Chk1
Molecular Weight
54433.115 Da
References
  1. Yang CY, Liu CR, Chang IY, OuYang CN, Hsieh CH, Huang YL, Wang CI, Jan FW, Wang WL, Tsai TL, Liu H, Tseng CP, Chang YS, Wu CC, Chang KP: Cotargeting CHK1 and PI3K Synergistically Suppresses Tumor Growth of Oral Cavity Squamous Cell Carcinoma in Patient-Derived Xenografts. Cancers (Basel). 2020 Jun 29;12(7). pii: cancers12071726. doi: 10.3390/cancers12071726. [Article]

Drug created at October 20, 2016 21:49 / Updated at June 28, 2022 02:11