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[ CAS No. 873652-48-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 873652-48-3
Chemical Structure| 873652-48-3
Structure of 873652-48-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 873652-48-3 ]

CAS No. :873652-48-3 MDL No. :MFCD26142660
Formula : C25H34N6O3S Boiling Point : -
Linear Structure Formula :- InChI Key :WZRFLSDVFPIXOV-LRQRDZAKSA-N
M.W : 498.64 Pubchem ID :46940575
Synonyms :

Calculated chemistry of [ 873652-48-3 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.56
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 140.35
TPSA : 144.56 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.48
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 2.65

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.59
Solubility : 0.0127 mg/ml ; 0.0000255 mol/l
Class : Moderately soluble
Log S (Ali) : -6.14
Solubility : 0.000365 mg/ml ; 0.000000731 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.79
Solubility : 0.000816 mg/ml ; 0.00000164 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.17

Safety of [ 873652-48-3 ]

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 [ 873652-48-3 ]

* 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.

  • Downstream synthetic route of [ 873652-48-3 ]

[ 873652-48-3 ] Synthesis Path-Downstream   1~6

  • 6
  • [ 16948-16-6 ]
  • [ 25952-53-8 ]
  • [ 873652-48-3 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; benzotriazol-1-ol In 1,4-dioxane; ethyl acetate; N,N-dimethyl-formamide; acetonitrile R.3.3 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (4-phenyl-[1,2,3]thiadiazol-5-yl)-amide step 3: To a solution of 18 and DIPEA (5 eq.) in DMF (10-15 vol) was added the Boc-L-N-methyl Ala (1.5 eq), HOBt (1.4 eq), and EDC-HCl (1.4 eq). The reaction was stirred for 1 h, diluted with EtOAc (15 vol) and washed with 1M HCl (2*), NaHCO3 (1*), and brine (1*) (1:1 aq/org). The organic extract was dried (Na2SO4), filtered and concentrated in vacuo to give afford Boc-protected conjugate product as a beige, foamy solid in ca. 85% yield. The Boc-protected product was dissolved in a solution of 4M HCl/dioxane (4-5 eq acid) and MeCN (0.25 volume eq to the dioxane solution) and stirred at RT for ca. 1 hr. The reaction was concentrated to dryness with toluene (2*) (same volume as deprotection solution) and the resulting solid was slurried in a solution of MTBE/EtOAc (70:30) (minimal volume necessary for easy stirring), filtered and collected to yield crude (S)-1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide (d) as an off-white free-flowing solid.
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