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[ CAS No. 62996-74-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 62996-74-1
Chemical Structure| 62996-74-1
Structure of 62996-74-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 62996-74-1 ]

CAS No. :62996-74-1 MDL No. :MFCD18252446
Formula : C28H26N4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 466.53 Pubchem ID :-
Synonyms :
STS;AM-2282;Staurosporin.;CGP-39360;CGP 41251;Antibiotic 230;Stsp;AM-2282,Antibiotic AM-2282;Antibiotic AM-2282

Calculated chemistry of [ 62996-74-1 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.32
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 140.84
TPSA : 72.94 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.33
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 3.96
Log Po/w (MLOGP) : 3.01
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 3.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.27
Solubility : 0.00253 mg/ml ; 0.00000542 mol/l
Class : Moderately soluble
Log S (Ali) : -4.78
Solubility : 0.00779 mg/ml ; 0.0000167 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.11
Solubility : 0.0000362 mg/ml ; 0.0000000776 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.33

Safety of [ 62996-74-1 ]

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 [ 62996-74-1 ]

* 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 [ 62996-74-1 ]
  • Downstream synthetic route of [ 62996-74-1 ]

[ 62996-74-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 195617-12-0 ]
  • [ 62996-74-1 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 41, p. 9652 - 9661
[2] Journal of the American Chemical Society, 1996, vol. 118, # 43, p. 10656 - 10657
  • 2
  • [ 188028-33-3 ]
  • [ 62996-74-1 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 41, p. 9652 - 9661
[2] Journal of the American Chemical Society, 1996, vol. 118, # 43, p. 10656 - 10657
  • 3
  • [ 188028-11-7 ]
  • [ 62996-74-1 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 41, p. 9652 - 9661
[2] Journal of the American Chemical Society, 1996, vol. 118, # 43, p. 10656 - 10657
  • 4
  • [ 160256-37-1 ]
  • [ 160256-55-3 ]
  • [ 62996-74-1 ]
Reference: [1] Patent: WO2006/2422, 2006, A2, . Location in patent: Page/Page column 140
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