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[ CAS No. 50892-23-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50892-23-4
Chemical Structure| 50892-23-4
Structure of 50892-23-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 50892-23-4 ]

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Product Details of [ 50892-23-4 ]

CAS No. :50892-23-4 MDL No. :MFCD00191335
Formula : C14H14ClN3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :SZRPDCCEHVWOJX-UHFFFAOYSA-N
M.W : 323.80 Pubchem ID :5694
Synonyms :
Wy-14643;NSC 310038

Calculated chemistry of [ 50892-23-4 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.21
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.82
TPSA : 100.41 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 4.21
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 3.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.59
Solubility : 0.00827 mg/ml ; 0.0000255 mol/l
Class : Moderately soluble
Log S (Ali) : -6.03
Solubility : 0.000303 mg/ml ; 0.000000936 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.48
Solubility : 0.00108 mg/ml ; 0.00000333 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.77

Safety of [ 50892-23-4 ]

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 [ 50892-23-4 ]

* 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 [ 50892-23-4 ]

[ 50892-23-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 91759-33-0 ]
  • [ 50892-23-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 12, p. 1621 - 1629
  • 2
  • [ 87-59-2 ]
  • [ 50892-12-1 ]
  • [ 50892-23-4 ]
Reference: [1] Patent: US3940394, 1976, A,
  • 3
  • [ 50892-49-4 ]
  • [ 50892-23-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 12, p. 1621 - 1629
  • 4
  • [ 50892-12-1 ]
  • [ 50892-23-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 12, p. 1621 - 1629
  • 5
  • [ 54061-62-0 ]
  • [ 50892-23-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 8, p. 2469 - 2473
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