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[ CAS No. 437655-96-4 ] {[proInfo.proName]}

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Chemical Structure| 437655-96-4
Chemical Structure| 437655-96-4
Structure of 437655-96-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 437655-96-4 ]

CAS No. :437655-96-4 MDL No. :MFCD26142983
Formula : C29H39NO10 Boiling Point : -
Linear Structure Formula :- InChI Key :HANLHKUCDRJGKX-UHFFFAOYSA-N
M.W : 561.62 Pubchem ID :57884363
Synonyms :

Calculated chemistry of [ 437655-96-4 ]

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.52
Num. rotatable bonds : 24
Num. H-bond acceptors : 10.0
Num. H-bond donors : 2.0
Molar Refractivity : 144.56
TPSA : 131.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.11
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 4.55
Consensus Log Po/w : 2.82

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.472 mg/ml ; 0.000841 mol/l
Class : Soluble
Log S (Ali) : -4.14
Solubility : 0.0408 mg/ml ; 0.0000726 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.93
Solubility : 0.00000663 mg/ml ; 0.0000000118 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.03

Safety of [ 437655-96-4 ]

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 [ 437655-96-4 ]

* 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 [ 437655-96-4 ]

[ 437655-96-4 ] Synthesis Path-Downstream   1~16

  • 1
  • N-2,N-6-bis(9-fluorenylmethyloxycarbonyl)-L-lysine [ No CAS ]
  • N-α-Fmoc-N-β-(N-tert-butyloxycarbonylaminooxyacetal)-L-diaminopropionic acid [ No CAS ]
  • [ 437655-96-4 ]
  • cyclo-(-Arg[Pbf]GlyAsp[tBu]-D-PheGlu-) [ No CAS ]
  • C91H145N23O35 [ No CAS ]
YieldReaction ConditionsOperation in experiment
23% Multistep reaction.;
  • 2
  • N-α-Fmoc-N-β-(N-tert-butyloxycarbonylaminooxyacetal)-L-diaminopropionic acid [ No CAS ]
  • [ 437655-96-4 ]
  • cyclo-(-Arg[Pbf]GlyAsp[tBu]-D-PheGlu-) [ No CAS ]
  • [ 600153-25-1 ]
YieldReaction ConditionsOperation in experiment
44% Multistep reaction.;
  • 3
  • N-α-Fmoc-N-β-(N-tert-butyloxycarbonylaminooxyacetal)-L-diaminopropionic acid [ No CAS ]
  • [ 437655-96-4 ]
  • cyclo-(-Arg[Pbf]GlyAsp[tBu]-D-PheGlu-) [ No CAS ]
  • C59H99N13O26 [ No CAS ]
YieldReaction ConditionsOperation in experiment
27% Multistep reaction.;
  • 5
  • [ 2615-15-8 ]
  • [ 437655-96-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: BF3*OEt2 / CH2Cl2 / 1.25 h 1.2: Et3N; trimethylammonium chloride / CH2Cl2 / 1 h 2.1: NaN3 / toluene; dimethylformamide 3.1: 10.8 g / H2 / 5percent Pd/C / ethanol; CHCl3 4.1: aq. NaHCO3 / tetrahydrofuran / 1 h / 20 °C 5.1: 15.0 g / aq. TFA / 0.5 h / 20 °C
  • 6
  • [ 297162-50-6 ]
  • [ 437655-96-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: aq. NaHCO3 / tetrahydrofuran / 1 h / 20 °C 2: 15.0 g / aq. TFA / 0.5 h / 20 °C
  • 7
  • [ 297162-49-3 ]
  • [ 437655-96-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 10.8 g / H2 / 5percent Pd/C / ethanol; CHCl3 2: aq. NaHCO3 / tetrahydrofuran / 1 h / 20 °C 3: 15.0 g / aq. TFA / 0.5 h / 20 °C
  • 8
  • (2-{2-[2-(2-{2-[2-(toluene-4-sulfonyloxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethoxy)-acetic acid <i>tert</i>-butyl ester [ No CAS ]
  • [ 437655-96-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: NaN3 / toluene; dimethylformamide 2: 10.8 g / H2 / 5percent Pd/C / ethanol; CHCl3 3: aq. NaHCO3 / tetrahydrofuran / 1 h / 20 °C 4: 15.0 g / aq. TFA / 0.5 h / 20 °C
  • 9
  • [ 437655-96-4 ]
  • C52H75IN12O19 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 72 percent / aq. TFA / acetonitrile / 2 h / pH 4
  • 11
  • C143H174N19O26PolS4 [ No CAS ]
  • [ 71989-26-9 ]
  • [ 437655-96-4 ]
  • H-(Lys)16-NH-[CH2CH2O]6-CH2CO-Gly-Ala-Cys-Arg-Arg-Glu-Thr-Ala-Trp-Ala-Cys-Gly-OH [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: C143H174N19O26PolS4 With piperidine; 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide Automated synthesizer; solid phase reaction; Stage #2: 20-(fluoren-9-ylmethyloxycarbonylamino)-3,6,9,12,15,18-hexaoxaeicosanoic acid With 1-hydroxy-7-aza-benzotriazole; N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide Automated synthesizer; solid phase reaction; Stage #3: Fmoc-Lys(tert-butoxycarbonyl) Further stages;
  • 12
  • [ 71989-14-5 ]
  • [ 103213-32-7 ]
  • [ 437655-96-4 ]
  • [ 1073591-41-9 ]
YieldReaction ConditionsOperation in experiment
Stage #1: Fmoc-(tBu)Asp-OH With Wang resin Automated synthesizer; solid phase reaction; Stage #2: With piperidine In N,N-dimethyl-formamide Automated synthesizer; solid phase reaction; Stage #3: N-(9-fluorenylmethoxycarbonyl)-S-trityl-L-cysteine; 20-(fluoren-9-ylmethyloxycarbonylamino)-3,6,9,12,15,18-hexaoxaeicosanoic acid Further stages;
  • 13
  • C14H29NO8*ClH [ No CAS ]
  • [ 82911-69-1 ]
  • [ 437655-96-4 ]
YieldReaction ConditionsOperation in experiment
8.4 g With sodium hydrogencarbonate In tetrahydrofuran; 1,2-dimethoxyethane; water at 20℃; for 2h; 2 Preparation of Compound 6 Compound 5 (1.0 eq) was dissolved in 50 ml of purified water, 3.96 g of sodium bicarbonate (2.0 eq) was added, and 5.30 g of Fmoc-OSU (1.0 eq) was dissolved in 50 ml of DME and added to the reaction flask of compound 5. Add 25 ml of THF, stir at room temperature for 2 hours. After TLC monitoring is completed, evaporate the organic solvent, extract the impurities with EA, adjust the pH of the aqueous phase with dilute hydrochloric acid to 3-4, and extract the EA twice. Combine the organic phases, wash once, saturated brine. After washing with water, it was dried over anhydrous sodium sulfate and concentrated to give 8.4 g of compound 6 as a light yellow oil.
8.4 g With sodium hydrogencarbonate In tetrahydrofuran; water; N,N-dimethyl-formamide at 20℃; for 2h; 2 Preparation of Compound 6 Compound 5 (1.0 eq) was dissolved in 50 mL of purified water, and 3.96 g of sodium bicarbonate (2.0 eq) was added. 5.30 g of Fmoc-OSU (1.0 eq) was dissolved in 50 mL of DMF, the mixture was added to the reaction flask containing Compound 5, 25 mL of THF was added additionally, and the mixture was stirred at room temperature for 2 hours. After the completion of the reaction was monitored by TLC, the organic solvent was removed by distillation, and EA was used to extract the impurities. The pH of the aqueous phase was adjusted to 3 to 4 with is dilute hydrochloric acid, the mixture was extracted twice with EA, and the organic phases were combined and washed once with water. After being washed with saturated saline, the mixture was dried over anhydrous sodium sulfate and concentrated to obtain 8.4 g of Compound 6 as a pale yellow oil.
  • 14
  • [ 133170-57-7 ]
  • [ 437655-96-4 ]
  • C47H65N3O13 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With diethyl cyanophosphonate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 2h; In a 100 ml reaction flask, 4.00 g of compound 6 (1.0 eq), 2.92 g of H-Lys(Boc)-OBetazl·HCl was added Dissolve 40 ml of DCM, add 2.76 g of DIEA (3.0 eq), 1.74 g of DEPC (1.5 eq), and stir at room temperature for 2 hours. After TLC monitoring is completed, wash with acetic acid aqueous solution, wash with sodium bicarbonate solution, and wash once with water, and then wash once with saturated saline solution. Sodium sulphate was dried and concentrated to give 7.0 g of compound 7 as a pale yellow oil which was directly used in the next step without purification. (Using the same method to prepare compound 16)
  • 15
  • [ 391684-36-9 ]
  • [ 437655-96-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrogenchloride / ethyl acetate / 2 h / 0 °C 2: sodium hydrogencarbonate / water; 1,2-dimethoxyethane; tetrahydrofuran / 2 h / 20 °C
Multi-step reaction with 2 steps 1: hydrogenchloride / ethyl acetate / 2 h / 0 °C 2: sodium hydrogencarbonate / water; N,N-dimethyl-formamide; tetrahydrofuran / 2 h / 20 °C
  • 16
  • [ 437655-96-4 ]
  • C32H55N3O11 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine; diethyl cyanophosphonate / dichloromethane / 2 h / 20 °C 2: triethylamine / dichloromethane / 6 h / 20 °C
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