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[ CAS No. 133052-90-1 ] {[proInfo.proName]}

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Chemical Structure| 133052-90-1
Chemical Structure| 133052-90-1
Structure of 133052-90-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 133052-90-1 ]

CAS No. :133052-90-1 MDL No. :MFCD00236428
Formula : C25H24N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QMGUOJYZJKLOLH-UHFFFAOYSA-N
M.W : 412.48 Pubchem ID :2396
Synonyms :
Go 6850;GF109203X;GO6850. BIMI.;bisindolylmaleimide;Gö 6850;BIM I

Calculated chemistry of [ 133052-90-1 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.2
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 127.17
TPSA : 70.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 3.26
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 4.17
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.017 mg/ml ; 0.0000413 mol/l
Class : Moderately soluble
Log S (Ali) : -4.24
Solubility : 0.0237 mg/ml ; 0.0000574 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.01
Solubility : 0.00000407 mg/ml ; 0.0000000099 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.47

Safety of [ 133052-90-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P201-P202-P280-P308+P313-P405-P501 UN#:N/A
Hazard Statements:H351 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 133052-90-1 ]

* 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 [ 133052-90-1 ]
  • Downstream synthetic route of [ 133052-90-1 ]

[ 133052-90-1 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 18372-22-0 ]
  • [ 133052-90-1 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 6053 - 6058
  • 2
  • [ 124-40-3 ]
  • [ 203719-62-4 ]
  • [ 133052-90-1 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 6053 - 6058
[2] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 21, p. 3841 - 3846
  • 3
  • [ 776262-13-6 ]
  • [ 133053-48-2 ]
  • [ 119139-20-7 ]
  • [ 109-54-6 ]
  • [ 133052-90-1 ]
Reference: [1] Patent: US5380746, 1995, A,
  • 4
  • [ 18372-22-0 ]
  • [ 133052-90-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 21, p. 3841 - 3846
[2] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 6053 - 6058
[3] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 6053 - 6058
  • 5
  • [ 170364-27-9 ]
  • [ 133052-90-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 21, p. 3841 - 3846
[2] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 6053 - 6058
  • 6
  • [ 22980-09-2 ]
  • [ 133052-90-1 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 6053 - 6058
[2] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 6053 - 6058
[3] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 6053 - 6058
  • 7
  • [ 203719-61-3 ]
  • [ 133052-90-1 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 6053 - 6058
  • 8
  • [ 203719-67-9 ]
  • [ 133052-90-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 21, p. 3841 - 3846
  • 9
  • [ 91026-01-6 ]
  • [ 133052-90-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 9, p. 1019 - 1022
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