3D Mol Similar

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; View all

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

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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

Global10SuppliersView all >>

SHANGHAI SYSTEAM BIOCHEM CO., LTD

Tel:86-021-58380978

WS6

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/gram
Time: 2019/02/25

Inquire

Shanghai Massive Chemical Technology Co., Ltd.

Tel:+86 21 34943721

WS6/High quality/Best price

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/metric ton
Time: 2019/02/25

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Shengda Pharmaceutical Co., Limited

Tel:86-755-85269922

WS6/1421227-53-3/99% purity in stock

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2022/07/06

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tianjin kailiqi biotechnology co.，ltd

Tel:+86-22-23754520

WS6

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/02/25

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Changzhou Hopschain Chemical Co.,Ltd

Tel:86-519-85528066

WS6

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/02/25

Inquire

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