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Inhibitors/Agonists
Protein Tyrosine Kinase/PTK
DDR1/DDR2 Receptor
7rh
Inhibitors/Agonists
Protein Tyrosine Kinase/PTK
Protein Tyrosine Kinase/RTK
DDR1/DDR2 Receptor

[ CAS No. 1429617-90-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1429617-90-2
Chemical Structure| 1429617-90-2
Structure of 1429617-90-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1429617-90-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1429617-90-2 ]

SDS Specification
Alternatived Products of [ 1429617-90-2 ]

Product Details of [ 1429617-90-2 ]

CAS No. :1429617-90-2 MDL No. :MFCD30185014
Formula : C30H29F3N6O Boiling Point : -
Linear Structure Formula :- InChI Key :DDLPXZXBWGJRGK-UHFFFAOYSA-N
M.W : 546.59 Pubchem ID :71550931
Synonyms :
DDR1-IN-2
Chemical Name :4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

Calculated chemistry of [ 1429617-90-2 ]

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.3
Num. rotatable bonds : 7
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 154.91
TPSA : 65.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.79
Log Po/w (XLOGP3) : 4.51
Log Po/w (WLOGP) : 4.84
Log Po/w (MLOGP) : 4.09
Log Po/w (SILICOS-IT) : 4.9
Consensus Log Po/w : 4.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.0
Solubility : 0.000551 mg/ml ; 0.00000101 mol/l
Class : Moderately soluble
Log S (Ali) : -5.61
Solubility : 0.00133 mg/ml ; 0.00000244 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.85
Solubility : 0.000000774 mg/ml ; 0.0000000014 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.86

Safety of [ 1429617-90-2 ]

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 [ 1429617-90-2 ]

* 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 [ 1429617-90-2 ]
  • Downstream synthetic route of [ 1429617-90-2 ]

[ 1429617-90-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 853296-94-3 ]
  • [ 1429618-03-0 ]
  • [ 1429617-90-2 ]
Reference： [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 8, p. 3281 - 3295
  • 2
  • [ 1429617-95-7 ]
  • [ 1429617-90-2 ]
Reference： [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 8, p. 3281 - 3295
  • 3
  • [ 1429617-99-1 ]
  • [ 1429617-90-2 ]
Reference： [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 8, p. 3281 - 3295
  • 4
  • [ 51885-91-7 ]
  • [ 1429617-90-2 ]
Reference： [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 8, p. 3281 - 3295
  • 5
  • [ 1429617-93-5 ]
  • [ 1429617-90-2 ]
Reference： [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 8, p. 3281 - 3295

Tags: 1429617-90-2 synthesis path| 1429617-90-2 SDS| 1429617-90-2 COA| 1429617-90-2 purity| 1429617-90-2 application| 1429617-90-2 NMR| 1429617-90-2 COA| 1429617-90-2 structure

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Categories
Inhibitors/Agonists
Protein Tyrosine Kinase/PTK
DDR1/DDR2 Receptor
Inhibitors/Agonists
Protein Tyrosine Kinase/RTK
DDR1/DDR2 Receptor
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