LY2109761
Basic information
- CAS
700874-71-1- Standard SMILES
c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1- InChIKey
IHLVSLOZUHKNMQ-UHFFFAOYSA-N- Molecular formula
- C26H27N5O2
- Average molar mass
- 441.5 g/mol
- Monoisotopic mass
- 441.21647512
Overview
a transforming growth factor beta receptor type I and type II dual inhibitor, as a therapeutic approach to suppressing pancreatic cancer metastasis
Names & identifiers
- Preferred name
- LY2109761
- IUPAC
- 4-[2-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyethyl]morpholine
- English name
- LY2109761
- Molecular formula
- C26H27N5O2
- Molecular weight
- 441.52
Names & synonyms
700874-71-1LY2109761LY-2109761DV3HD37UBKDTXSID304701117-(2-morpholin-4-ylethoxy)-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo(2,1-e)pyrazol-3-yl)quinoline7-(2-morpholin-4-ylethoxy)-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)quinolineRefChem:925055DTXCID804209294-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholineLY 2109761MFCD12923354
Show more names
CS-101LY210976LY2109761, >=98%LY2109761 USP/EP/BPLY2109761/LY-2109761N-CYCLOPENTYL-Β-ALANINELY2109761, 10 mM in DMSON-CYCLOPENTYL-WEI -ALANINELY2109761, 98%, a novel selective TGF-β receptor type I/II (TβRI/II) dual inhibitor
GTPL8075HMS3674E17AKOS022183732SB19481NCGC00242598-014-[2-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyethyl]morpholineQuinoline, 4-(5,6-dihydro-2-(2-pyridinyl)-4H-pyrrolo(1,2-b)pyrazol-3-yl)-7-(2-(4-morpholinyl)ethoxy)-Q27082613
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 65.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 632
Physicochemical properties
- Boiling point
- 640.9 · 640.9±55.0 °C(Predicted)
- Density
- 1.34 · 1.34
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 22.1 mg/mL · ≥22.1 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
- form
- solid
- pka
- 6.27 · 6.27±0.10(Predicted)
- color
- White to yellow
- InChI
- InChI=1S/C26H27N5O2/c1-2-9-27-22(4-1)26-25(24-5-3-11-31(24)29-26)21-8-10-28-23-18-19(6-7-20(21)23)33-17-14-30-12-15-32-16-13-30/h1-2,4,6-10,18H,3,5,11-17H2
- InChIKey
- IHLVSLOZUHKNMQ-UHFFFAOYSA-N
- SMILES
- N1C2C(=CC=C(OCCN3CCOCC3)C=2)C(C2C(C3=NC=CC=C3)=NN3CCCC3=2)=CC=1
- FDA UNII
- 3 HD37UBK · DV3HD37UBK
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
DescriptionLY2109761 is a novel selective TGF-β receptor type I/II (TβRI/II) dual inhibitor with Ki of 38 nM and 300 nM in a cell-free assay, respectively; shown to negatively affect the phosphorylation of Smad2.
DescriptionLY2157299 is a small molecule inhibitor of the TGF-β receptor type 1/type II kinases (IC50 = 69 nM). It has been used to study the role of TGF-β signaling in tumor cell migration and metastasis in pancreatic tumor cell lines where 5 μM of the compound completely disrupts Smad-2 phosphorylation, an immediate downstream target of the kinase activity. It can also suppress radiation-induced inflammatory cytokine signaling and proangiogenic genes, including ID1, in human primary fibrobalsts.
UsesLY 2109761 is a novel transforming growth factor beta receptor type I and type II dual inhibitor that is potentially used to treat and suppress pancreatic cancer.
Upstream & downstream products
Upstream raw materials
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
2 records
Compound notes
Loading…