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[ CAS No. 152121-47-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 152121-47-6
Chemical Structure| 152121-47-6
Structure of 152121-47-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 152121-47-6 ]

CAS No. :152121-47-6 MDL No. :MFCD00922198
Formula : C21H16FN3OS Boiling Point : -
Linear Structure Formula :- InChI Key :CDMGBJANTYXAIV-UHFFFAOYSA-N
M.W : 377.43 Pubchem ID :176155
Synonyms :
RWJ 64809;Adezmapimod;SB203850;PB 203580

Calculated chemistry of [ 152121-47-6 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.05
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 105.06
TPSA : 77.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 3.2
Log Po/w (WLOGP) : 5.97
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 4.7
Consensus Log Po/w : 3.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.56
Solubility : 0.0103 mg/ml ; 0.0000274 mol/l
Class : Moderately soluble
Log S (Ali) : -4.51
Solubility : 0.0118 mg/ml ; 0.0000311 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -9.04
Solubility : 0.000000345 mg/ml ; 0.0000000009 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.36

Safety of [ 152121-47-6 ]

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

Application In Synthesis of [ 152121-47-6 ]

* 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 [ 152121-47-6 ]
  • Downstream synthetic route of [ 152121-47-6 ]

[ 152121-47-6 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 152121-44-3 ]
  • [ 152121-47-6 ]
Reference: [1] Patent: US5916891, 1999, A,
[2] Patent: US5656644, 1997, A,
  • 2
  • [ 152121-44-3 ]
  • [ 152121-47-6 ]
Reference: [1] Patent: US5686455, 1997, A,
  • 3
  • [ 152121-44-3 ]
  • [ 152121-47-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 1, p. 49 - 64
  • 4
  • [ 586-95-8 ]
  • [ 152121-47-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 1, p. 49 - 64
  • 5
  • [ 403-43-0 ]
  • [ 152121-47-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 1, p. 49 - 64
  • 6
  • [ 116332-54-8 ]
  • [ 152121-47-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 1, p. 49 - 64
  • 7
  • [ 117423-41-3 ]
  • [ 152121-47-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 1, p. 49 - 64
  • 8
  • [ 152122-41-3 ]
  • [ 152121-47-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 1, p. 49 - 64
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