Home Cart 0 Sign in  

[ CAS No. 1229705-06-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1229705-06-9
Chemical Structure| 1229705-06-9
Structure of 1229705-06-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1229705-06-9 ]

Related Doc. of [ 1229705-06-9 ]

Alternatived Products of [ 1229705-06-9 ]

Product Details of [ 1229705-06-9 ]

CAS No. :1229705-06-9 MDL No. :MFCD26142931
Formula : C31H29Cl2F2N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :TVTXCJFHQKSQQM-LJQIRTBHSA-N
M.W : 616.48 Pubchem ID :53358942
Synonyms :
RG7388;Ro 5503781

Calculated chemistry of [ 1229705-06-9 ]

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.32
Num. rotatable bonds : 9
Num. H-bond acceptors : 8.0
Num. H-bond donors : 3.0
Molar Refractivity : 160.35
TPSA : 111.45 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.96
Log Po/w (XLOGP3) : 4.29
Log Po/w (WLOGP) : 7.21
Log Po/w (MLOGP) : 4.75
Log Po/w (SILICOS-IT) : 6.96
Consensus Log Po/w : 5.43

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -6.09
Solubility : 0.000503 mg/ml ; 0.000000817 mol/l
Class : Poorly soluble
Log S (Ali) : -6.34
Solubility : 0.00028 mg/ml ; 0.000000454 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.56
Solubility : 0.0000000171 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.98

Safety of [ 1229705-06-9 ]

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 [ 1229705-06-9 ]

* 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 [ 1229705-06-9 ]
  • Downstream synthetic route of [ 1229705-06-9 ]

[ 1229705-06-9 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 1229705-05-8 ]
  • [ 1229705-06-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 14, p. 5979 - 5983
[2] Journal of the American Chemical Society, 2018, vol. 140, # 41, p. 13136 - 13141
  • 2
  • [ 75279-53-7 ]
  • [ 1229705-06-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 14, p. 5979 - 5983
[2] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2057 - 2066
[3] Journal of the American Chemical Society, 2018, vol. 140, # 41, p. 13136 - 13141
  • 3
  • [ 85070-48-0 ]
  • [ 1229705-06-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 14, p. 5979 - 5983
[2] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2057 - 2066
[3] Journal of the American Chemical Society, 2018, vol. 140, # 41, p. 13136 - 13141
  • 4
  • [ 1219086-87-9 ]
  • [ 1229705-06-9 ]
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2057 - 2066
  • 5
  • [ 1219086-87-9 ]
  • [ 1229705-06-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 14, p. 5979 - 5983
[2] Journal of the American Chemical Society, 2018, vol. 140, # 41, p. 13136 - 13141
  • 6
  • [ 2987-16-8 ]
  • [ 1229705-06-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 14, p. 5979 - 5983
[2] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2057 - 2066
  • 7
  • [ 1219086-34-6 ]
  • [ 1229705-06-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 14, p. 5979 - 5983
  • 8
  • [ 1219089-31-2 ]
  • [ 1229705-06-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 14, p. 5979 - 5983
  • 9
  • [ 41608-64-4 ]
  • [ 1229705-06-9 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 41, p. 13136 - 13141
  • 10
  • [ 1345866-83-2 ]
  • [ 1229705-06-9 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 41, p. 13136 - 13141
  • 11
  • [ 2987-16-8 ]
  • [ 1229705-06-9 ]
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2057 - 2066
  • 12
  • [ 85070-48-0 ]
  • [ 1229705-06-9 ]
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2057 - 2066
  • 13
  • [ 75279-53-7 ]
  • [ 1229705-06-9 ]
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2057 - 2066
Same Skeleton Products
Historical Records