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[ CAS No. 664993-53-7 ] {[proInfo.proName]}

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Chemical Structure| 664993-53-7
Chemical Structure| 664993-53-7
Structure of 664993-53-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 664993-53-7 ]

CAS No. :664993-53-7 MDL No. :MFCD03863265
Formula : C25H26N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :ZJZWZIXSGNFWQQ-UHFFFAOYSA-N
M.W : 434.48 Pubchem ID :2946601
Synonyms :
Tankyrase 1/2 Inhibitor IV

Calculated chemistry of [ 664993-53-7 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.28
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 119.79
TPSA : 89.8 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.31
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 3.83
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 4.17
Consensus Log Po/w : 3.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.54
Solubility : 0.0126 mg/ml ; 0.000029 mol/l
Class : Moderately soluble
Log S (Ali) : -5.07
Solubility : 0.00371 mg/ml ; 0.00000853 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.19
Solubility : 0.00000283 mg/ml ; 0.0000000065 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.03

Safety of [ 664993-53-7 ]

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 [ 664993-53-7 ]

* 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 [ 664993-53-7 ]
  • Downstream synthetic route of [ 664993-53-7 ]

[ 664993-53-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 440087-51-4 ]
  • [ 664993-53-7 ]
Reference: [1] Russian Journal of General Chemistry, 2015, vol. 85, # 5, p. 1057 - 1062[2] Zh. Obshch. Khim., 2015, vol. 85, # 5, p. 760 - 764,5
  • 2
  • [ 619-45-4 ]
  • [ 664993-53-7 ]
Reference: [1] Patent: WO2013/93508, 2013, A2,
  • 3
  • [ 527-69-5 ]
  • [ 664993-53-7 ]
Reference: [1] Patent: WO2013/93508, 2013, A2,
  • 4
  • [ 3648-78-0 ]
  • [ 664993-53-7 ]
Reference: [1] Russian Journal of General Chemistry, 2015, vol. 85, # 5, p. 1057 - 1062[2] Zh. Obshch. Khim., 2015, vol. 85, # 5, p. 760 - 764,5
  • 5
  • [ 104-47-2 ]
  • [ 664993-53-7 ]
Reference: [1] Russian Journal of General Chemistry, 2015, vol. 85, # 5, p. 1057 - 1062[2] Zh. Obshch. Khim., 2015, vol. 85, # 5, p. 760 - 764,5
  • 6
  • [ 440087-51-4 ]
  • [ 313375-40-5 ]
  • [ 664993-53-7 ]
Reference: [1] Patent: WO2013/93508, 2013, A2, . Location in patent: Page/Page column 45
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