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WS6 structure
WS6 structure

WS6

Iupac Name:N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CAS No.: 1421227-53-3
Molecular Weight:568.601
Modify Date.: 2022-11-22 20:04
Introduction:

WS6 is a novel small molecule that promotes β cell proliferation in rodent and human primary islets with EC50 of 0.28 uM(R7T1 cell viability).EC50 value: 0.28 uM [1]Target: β cell proliferation agonistin vitro: WS6 induced up to 4% of rat β cells to proliferate, with an EC50 of 0.4 μM. In the same format, WS6 also induced 3% of human β cells to proliferate, with a similar potency to the rat β cells. WS6 induced R7T1 proliferation in dose response, with EC50 value of 0.28 μM, Proliferatio

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1. Names and Identifiers
1.1 Name
WS6
1.2 Synonyms

4-[[6-[(Cyclopropylcarbonyl)amino]-4-pyrimidinyl]oxy]-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzeneacetamide 4-[[6-[(cyclopropylcarbonyl)amino]-4-pyrimidinyl]oxy]-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-benzeneacetamide Benzeneacetamide, 4-[[6-[(cyclopropylcarbonyl)amino]-4-pyrimidinyl]oxy]-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]- N-(6-{4-[2-({4-[(4-Methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl}amino)-2-oxoethyl]phenoxy}-4-pyrimidinyl)cyclopropanecarboxamide N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide WS6 WS 6 WS6 N-(6-(4-(2-(4-((4-METHYLPIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)PHENYLAMINO)-2-OXOETHYL)PHENOXY)PYRIMIDIN-4-YL)CYCLOPROPANECARBOXAMIDE WS6, 1421227-53-3

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1.3 CAS No.
1421227-53-3
1.4 CID
71566751
1.5 Molecular Formula
C29H31F3N6O3 (isomer)
1.6 Inchi
InChI=1S/C29H31F3N6O3/c1-37-10-12-38(13-11-37)17-21-6-7-22(15-24(21)29(30,31)32)35-26(39)14-19-2-8-23(9-3-19)41-27-16-25(33-18-34-27)36-28(40)20-4-5-20/h2-3,6-9,15-16,18,20H,4-5,10-14,17H2,1H3,(H,35,39)(H,33,34,36,40)
1.7 InChIkey
FTODTDQFHDJWIQ-UHFFFAOYSA-N
1.8 Canonical Smiles
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)CC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F
1.9 Isomers Smiles
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)CC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F
2. Properties
2.1 Density
1.374±0.06 g/cm3(Predicted)
2.1 Boiling point
744.1±60.0 °C(Predicted)
2.1 Refractive index
1.630
2.1 Flash Point
403.8±32.9 °C
2.1 PSA
99.69000
2.1 logP
3.86
2.1 Solubility
DMSO: soluble20mg/mL, clear
2.2 Appearance
white to beige
2.3 Storage
2-8°C
2.4 Color/Form
white to beige
2.5 pKa
11.82±0.20(Predicted)
2.6 Water Solubility
DMSO: soluble20mg/mL, clear
3. Safety and Handling
3.1 RIDADR
NONH for all modes of transport
3.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 568.601g/mol
  • Molecular Formula: C29H31F3N6O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.3
  • Exact Mass: 568.24097336
  • Monoisotopic Mass: 568.24097336
  • Complexity: 874
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 99.7
  • Heavy Atom Count: 41
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7sYAAAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAAAB0AAAHwAQAAAADQzBmhQ39pfIFACoAidzdACCiCkxIqAJ2CE+bJiMbjLE/duePCju1RvI6CeYyICOqAAAQAAQAABQAACAACAAAAAAAAAAAA==
6. Recommended Suppliers
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WS6
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WS6/1421227-53-3/99% purity in stock
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WS6
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WS6
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/25
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