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[ CAS No. 1337532-29-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1337532-29-2
Chemical Structure| 1337532-29-2
Structure of 1337532-29-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1337532-29-2 ]

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Product Citations

Product Details of [ 1337532-29-2 ]

CAS No. :1337532-29-2 MDL No. :MFCD27997885
Formula : C23H21FN6O Boiling Point : -
Linear Structure Formula :- InChI Key :PRWSIEBRGXYXAJ-UHFFFAOYSA-N
M.W : 416.45 Pubchem ID :53469059
Synonyms :
Chemical Name :1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoroindolin-1-yl)-2-(6-methylpyridin-2-yl)ethanone

Calculated chemistry of [ 1337532-29-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 120.84
TPSA : 89.93 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.27
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.14
Solubility : 0.0302 mg/ml ; 0.0000725 mol/l
Class : Moderately soluble
Log S (Ali) : -3.88
Solubility : 0.0551 mg/ml ; 0.000132 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.22
Solubility : 0.0000252 mg/ml ; 0.0000000605 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.22

Safety of [ 1337532-29-2 ]

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 [ 1337532-29-2 ]

* 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 [ 1337532-29-2 ]

[ 1337532-29-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 552866-98-5 ]
  • [ 1337532-29-2 ]
Reference： [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 10, p. 964 - 968
  • 2
  • [ 387-43-9 ]
  • [ 1337532-29-2 ]
Reference： [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 10, p. 964 - 968
  • 3
  • [ 1037075-45-8 ]
  • [ 1337532-29-2 ]
Reference： [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 10, p. 964 - 968
  • 4
  • [ 1337533-33-1 ]
  • [ 1337532-29-2 ]
Reference： [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 10, p. 964 - 968
  • 5
  • [ 18368-63-3 ]
  • [ 1337532-29-2 ]
Reference： [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 10, p. 964 - 968
  • 6
  • [ 1337533-49-9 ]
  • [ 1337532-29-2 ]
Reference： [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 10, p. 964 - 968
  • 7
  • [ 1337533-31-9 ]
  • [ 1337532-29-2 ]
Reference： [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 10, p. 964 - 968
  • 8
  • [ 1337533-32-0 ]
  • [ 1337532-29-2 ]
Reference： [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 10, p. 964 - 968
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