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[ CAS No. 1630086-20-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1630086-20-2
Chemical Structure| 1630086-20-2
Structure of 1630086-20-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1630086-20-2 ]

CAS No. :1630086-20-2 MDL No. :MFCD28404657
Formula : C31H29ClN6O3S Boiling Point : -
Linear Structure Formula :- InChI Key :XMWUCMFVDXDRDE-NRFANRHFSA-N
M.W : 601.12 Pubchem ID :118721244
Synonyms :
AMG-18
Chemical Name :(S)-2-Chloro-N-(6-methyl-5-((3-(2-(piperidin-3-ylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)naphthalen-1-yl)benzenesulfonamide

Calculated chemistry of [ 1630086-20-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 28
Fraction Csp3 : 0.19
Num. rotatable bonds : 8
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 169.51
TPSA : 126.51 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.48
Log Po/w (XLOGP3) : 5.87
Log Po/w (WLOGP) : 6.73
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 4.53
Consensus Log Po/w : 4.73

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.23
Solubility : 0.0000354 mg/ml ; 0.0000000588 mol/l
Class : Poorly soluble
Log S (Ali) : -8.3
Solubility : 0.00000302 mg/ml ; 0.000000005 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.19
Solubility : 0.0000000004 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.66

Safety of [ 1630086-20-2 ]

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 [ 1630086-20-2 ]

* 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 [ 1630086-20-2 ]

[ 1630086-20-2 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1630086-25-7 ]
  • [ 1630086-20-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: caesium carbonate / 1-methyl-pyrrolidin-2-one / 1.5 h / 120 °C / Inert atmosphere 2: pyridine / 16 h / 23 °C / Inert atmosphere 3: trifluoroacetic acid / dichloromethane / 0.25 h / 23 °C
Multi-step reaction with 3 steps 1: potassium carbonate / N,N-dimethyl-formamide / 2 h / 155 °C 2: pyridine / dichloromethane / 18 h / 20 °C 3: trifluoroacetic acid / dichloromethane / 2 h / 20 °C
  • 2
  • [ 1630086-24-6 ]
  • [ 2905-23-9 ]
  • [ 1630086-20-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: pyridine / 16 h / 23 °C / Inert atmosphere 2: trifluoroacetic acid / dichloromethane / 0.25 h / 23 °C
  • 4
  • [ 174669-73-9 ]
  • [ 1630086-20-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / 1,4-dioxane; water / 72 h / 90 °C 2: triethylamine / dimethyl sulfoxide / 1 h / 100 °C / Inert atmosphere 3: caesium carbonate / 1-methyl-pyrrolidin-2-one / 1.5 h / 120 °C / Inert atmosphere 4: pyridine / 16 h / 23 °C / Inert atmosphere 5: trifluoroacetic acid / dichloromethane / 0.25 h / 23 °C
  • 5
  • [ 954216-54-7 ]
  • [ 1630086-20-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / dimethyl sulfoxide / 1 h / 100 °C / Inert atmosphere 2: caesium carbonate / 1-methyl-pyrrolidin-2-one / 1.5 h / 120 °C / Inert atmosphere 3: pyridine / 16 h / 23 °C / Inert atmosphere 4: trifluoroacetic acid / dichloromethane / 0.25 h / 23 °C
Multi-step reaction with 4 steps 1: TEA / dimethyl sulfoxide / 18 h / 80 °C 2: potassium carbonate / N,N-dimethyl-formamide / 2 h / 155 °C 3: pyridine / dichloromethane / 18 h / 20 °C 4: trifluoroacetic acid / dichloromethane / 2 h / 20 °C
  • 6
  • [ 1630086-24-6 ]
  • [ 1630086-20-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: pyridine / dichloromethane / 18 h / 20 °C 2: trifluoroacetic acid / dichloromethane / 2 h / 20 °C
  • 7
  • [ 625471-18-3 ]
  • [ 1630086-20-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: TEA / dimethyl sulfoxide / 18 h / 80 °C 2: potassium carbonate / N,N-dimethyl-formamide / 2 h / 155 °C 3: pyridine / dichloromethane / 18 h / 20 °C 4: trifluoroacetic acid / dichloromethane / 2 h / 20 °C
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