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MAPK/ERK Pathway
KLF
ML264
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MAPK/ERK Pathway
KLF

[ CAS No. 1550008-55-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1550008-55-3
Chemical Structure| 1550008-55-3
Structure of 1550008-55-3 * Storage: {[proInfo.prStorage]}
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For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 1550008-55-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1550008-55-3 ]

SDS Specification
Alternatived Products of [ 1550008-55-3 ]

Product Details of [ 1550008-55-3 ]

CAS No. :1550008-55-3 MDL No. :MFCD30187519
Formula : C17H21ClN2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :AJCDZIDKYKCOMZ-AATRIKPKSA-N
M.W : 384.88 Pubchem ID :51003603
Synonyms :
CID-51003603
Chemical Name :(E)-3-(3-chlorophenyl)-N-(2-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(methyl)amino)-2-oxoethyl)acrylamide

Calculated chemistry of [ 1550008-55-3 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.41
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 97.75
TPSA : 91.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 2.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.368 mg/ml ; 0.000957 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.213 mg/ml ; 0.000554 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.0244 mg/ml ; 0.0000634 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.15

Safety of [ 1550008-55-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1550008-55-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1550008-55-3 ]

[ 1550008-55-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1268991-10-1 ]
  • [ 1550008-55-3 ]
YieldReaction ConditionsOperation in experiment
24.6 mg
Stage #1: With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide for 0.0833333 h;
Stage #2: at 20℃; for 0.5 h; 		Step 3. (E-3 -(3 -chlorophenyl-N-(2-(( 1,1 -dioxidotetrahydro-2H-thiopyran-4- yl)(methyl)amino)-2-oxoethyl)acrylamide, ML264_To a mixture of(E)-2-(3-(3-chlorophenyl)acrylamido)acetic acid (31.5 mg, 0.13 mmol) in DMF (1 mL) was added DIEA (52 mg, 0.4 mmol) and HATU (50 mg, 0.13 mmol). The mixture was stirred for 5 mm, and then 4-(methylamino)tetrahydro-2H-thiopyran 1,1 - dioxide hydrochloride (26 mg, 0.13 mmol) was added. The reaction mixture was stirred at room temperature for 30 mm. The completion reaction was monitored by analytical HPLC.The solvent was removed in vacuo to obtain the crude which was purified by prep-HPLC(Acetonitrile/MeOH(1 :1)/water 40100percent) to obtain the title compound, 24.6 mg (49percent).ESI-MS (mlz): 385.1, [M+1]+. 1HNMR(400MHz, CD3CN) ö 7.63 (s, 1H), 7.51-7.52 (m,1H), 7.48 (d, J=16.0 Hz, 1H), 7.39-7.41 (m, 2H), 6.91-7.02 (m, 1H), 6.78 (d, J=16.0 Hz, 1H),4.65 (m, 1H), 4.08 (d, J=4.8 Hz, 2H, accompanied by smaller d in a 2.2:1 ratio at 4.22 due toamide isomerism), 3.19-3.35 (m, 2H), 2.99-3.04 (m, 2H), 2.87 (s, 3H, accompanied by smaller s at 2.83 in a 2.2:1 ratio due to amide isomerism), 2.04-2.39 (m, 4H).
Reference： [1] Patent: WO2014/18859, 2014, A1, . Location in patent: Page/Page column 40
  • 2
  • [ 1866-38-2 ]
  • [ 1550008-55-3 ]
Reference： [1] Patent: WO2014/18859, 2014, A1,

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