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[ CAS No. 491871-58-0 ] {[proInfo.proName]}

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Chemical Structure| 491871-58-0
Chemical Structure| 491871-58-0
Structure of 491871-58-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 491871-58-0 ]

CAS No. :491871-58-0 MDL No. :MFCD00276275
Formula : C18H11BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SVSYJTYGPLVUOZ-UHFFFAOYSA-N
M.W : 367.20 Pubchem ID :1235170
Synonyms :
SC 204330;Pim-1 Kinase Inhibitor II

Calculated chemistry of [ 491871-58-0 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 92.37
TPSA : 76.88 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.28
Log Po/w (WLOGP) : 4.05
Log Po/w (MLOGP) : 2.59
Log Po/w (SILICOS-IT) : 4.85
Consensus Log Po/w : 3.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.63
Solubility : 0.00861 mg/ml ; 0.0000234 mol/l
Class : Moderately soluble
Log S (Ali) : -4.57
Solubility : 0.0099 mg/ml ; 0.000027 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.28
Solubility : 0.0000194 mg/ml ; 0.0000000527 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.78

Safety of [ 491871-58-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 491871-58-0 ]

* 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 [ 491871-58-0 ]
  • Downstream synthetic route of [ 491871-58-0 ]

[ 491871-58-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5067-24-3 ]
  • [ 107-91-5 ]
  • [ 491871-58-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 6, p. 1679 - 1683
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