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[ CAS No. 1380672-07-0 ] {[proInfo.proName]}

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Chemical Structure| 1380672-07-0
Chemical Structure| 1380672-07-0
Structure of 1380672-07-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1380672-07-0 ]

CAS No. :1380672-07-0 MDL No. :MFCD28167833
Formula : C25H16ClN7O3S Boiling Point : -
Linear Structure Formula :- InChI Key :HIWVLHPKZNBSBE-OUKQBFOZSA-N
M.W : 529.96 Pubchem ID :67960134
Synonyms :
Tankyrase 1/2 Inhibitor VI
Chemical Name :(E)-4-(5-(2-(4-(2-Chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)vinyl)-1,3,4-oxadiazol-2-yl)benzonitrile

Calculated chemistry of [ 1380672-07-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 28
Fraction Csp3 : 0.04
Num. rotatable bonds : 6
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 136.07
TPSA : 148.83 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 5.34
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 3.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.26
Solubility : 0.0029 mg/ml ; 0.00000547 mol/l
Class : Moderately soluble
Log S (Ali) : -5.92
Solubility : 0.00063 mg/ml ; 0.00000119 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -9.09
Solubility : 0.000000428 mg/ml ; 0.0000000008 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.13

Safety of [ 1380672-07-0 ]

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 [ 1380672-07-0 ]

* 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 [ 1380672-07-0 ]
  • Downstream synthetic route of [ 1380672-07-0 ]

[ 1380672-07-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 1380672-91-2 ]
  • [ 1380672-07-0 ]
YieldReaction ConditionsOperation in experiment
12.7% With carbon tetrabromide; triethylamine; triphenylphosphine In dichloromethane at 20℃; for 2 h; (E)-N'-(3-(4-(2-chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-l,2,4-triazol-3- yl)acryloyl)-4-cyanobenzohydrazide 10 was dissolved into dichloromethane (10 mL) and triphenyl phosphine (0.27 g, 1.0 mmol), carbon tetrabromide (0.34 g, 1.04 mmol) andtriethylamine (0.18 mL, 1.30 mmol) was added. The reaction was kept at ambient temperature for 2 h. The final compound was purified by column chromatography (eluting with hexane and ethyl acetate 1 :3) to give (E)-4-(5-(2-(4-(2-chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H- l,2,4-triazol-3-yl)vinyl)-l,3,4-oxadiazol-2-yl)benzonitrile as a yellow solid. Yield: 0.035 g, 12.7percent.1H-NMR (300 Hz, CDCI3) δ ppm 8.74 (d, 1 H), 8.60 (d, 1 H), 8.32 (dd, 1 H), 8.17 (d, 2 H),7.82 (d, 2 H), 7.63 (d, 1 H), 7.62 (m, 2 H), 7.49 (td, 1 H), 7.41 (dd, 1 H), 7.13 (d, 1 H), 3.06 (s, 3 H). MS: 530.3 (M+H), 552.20 (M+Na).HPLC: 98percent
Reference: [1] Patent: WO2012/76898, 2012, A1, . Location in patent: Page/Page column 71
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 3012 - 3023
  • 2
  • [ 30766-11-1 ]
  • [ 1380672-07-0 ]
Reference: [1] Patent: WO2012/76898, 2012, A1,
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 3012 - 3023
  • 3
  • [ 29682-15-3 ]
  • [ 1380672-07-0 ]
Reference: [1] Patent: WO2012/76898, 2012, A1,
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 3012 - 3023
  • 4
  • [ 1129-35-7 ]
  • [ 1380672-07-0 ]
Reference: [1] Patent: WO2012/76898, 2012, A1,
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 3012 - 3023
  • 5
  • [ 1201326-81-9 ]
  • [ 1380672-07-0 ]
Reference: [1] Patent: WO2012/76898, 2012, A1,
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 3012 - 3023
  • 6
  • [ 1380672-71-8 ]
  • [ 1380672-07-0 ]
Reference: [1] Patent: WO2012/76898, 2012, A1,
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 3012 - 3023
  • 7
  • [ 1380672-72-9 ]
  • [ 1380672-07-0 ]
Reference: [1] Patent: WO2012/76898, 2012, A1,
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 3012 - 3023
  • 8
  • [ 1380672-89-8 ]
  • [ 1380672-07-0 ]
Reference: [1] Patent: WO2012/76898, 2012, A1,
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 3012 - 3023
  • 9
  • [ 43038-36-4 ]
  • [ 1380672-07-0 ]
Reference: [1] Patent: WO2012/76898, 2012, A1,
  • 10
  • [ 1380672-73-0 ]
  • [ 1380672-07-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 3012 - 3023
  • 11
  • [ 43038-36-4 ]
  • [ 1380672-07-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 3012 - 3023
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