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[ CAS No. 1435488-37-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1435488-37-1
Chemical Structure| 1435488-37-1
Structure of 1435488-37-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1435488-37-1 ]

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Product Details of [ 1435488-37-1 ]

CAS No. :1435488-37-1 MDL No. :MFCD26142929
Formula : C36H46N8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XVBGRTMNFNMINE-UHFFFAOYSA-N
M.W : 638.80 Pubchem ID :71604307
Synonyms :
ERK5-IN-1

Calculated chemistry of [ 1435488-37-1 ]

Physicochemical Properties

Num. heavy atoms : 47
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.5
Num. rotatable bonds : 8
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 198.25
TPSA : 100.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.6
Log Po/w (XLOGP3) : 4.66
Log Po/w (WLOGP) : 3.81
Log Po/w (MLOGP) : 3.13
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 4.01

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -6.54
Solubility : 0.000185 mg/ml ; 0.000000289 mol/l
Class : Poorly soluble
Log S (Ali) : -6.5
Solubility : 0.000201 mg/ml ; 0.000000314 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.84
Solubility : 0.00000919 mg/ml ; 0.0000000144 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.71

Safety of [ 1435488-37-1 ]

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 [ 1435488-37-1 ]

* 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.

  • Downstream synthetic route of [ 1435488-37-1 ]

[ 1435488-37-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1521197-42-1 ]
  • [ 1435488-37-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: iron; acetic acid / 9 h / 60 °C 2: sodium hydride / N,N-dimethyl acetamide; mineral oil / -10 - 0 °C 3: XPhos; tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate / <i>tert</i>-butyl alcohol / 100 °C / Inert atmosphere; Sealed tube
  • 2
  • [ 1521197-86-3 ]
  • [ 1521197-46-5 ]
  • [ 1435488-37-1 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate; XPhos In <i>tert</i>-butyl alcohol at 100℃; Inert atmosphere; Sealed tube; 4.2 Synthesis of 11-cyclopentyl-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one (25) A mixture of 4 (33mg, 0.1mmol), (4-amino-3-methoxyphenyl)(4-(4-methylpiperazin-1-yl)piperidin-1-yl)methanone (33mg, 0.1mmol), X-Phos (4.3mg), Pd2(dba)3 (5.5mg) and K2CO3 (41.5mg, 0.3mmol) in 1.2mL of t-BuOH was purged with Argon. The resulting mixture in a seal tube was heated at 100°C until the reaction was complete as monitored by LC-MS. Then the reaction was filtered through Celite and eluted with dichloromethane. The dichloromethane was removed in vacuo and the resulting crude product was purified by reverse-phase prep-HPLC using a water (0.05% TFA)/ acetonitrile (0.05% TFA) gradient to afford the title compound 25 (35.3mg, 57%).
  • 3
  • [ 1094227-86-7 ]
  • [ 1435488-37-1 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate; XPhos In <i>tert</i>-butyl alcohol at 100℃; for 5h; Inert atmosphere; Method C: General procedure: Compound 4 (26mg, 0.1mmol), aromatic amines (0.1 mmol) was dissolved in 1ml tert-butanol, was added tris (dibenzylideneacetone) dipalladium (5.5mg, 0.006mmol), 2-dicyclohexyl phosphate 2,4,6-triisopropyl-biphenyl (4.3mg, 0.009mmol) and potassium carbonate (55.3mg, 0.4mmol), drainage systems nitrogen and placed in an oil bath preheated to 100 °C heated with stirring after 5h the reaction was stopped. System filtered through a fritted funnel off the solid, the liquid was collected and concentrated by silica gel column chromatography to obtain compound IA.
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