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[ CAS No. 398493-79-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 398493-79-3
Chemical Structure| 398493-79-3
Structure of 398493-79-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 398493-79-3 ]

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Product Details of [ 398493-79-3 ]

CAS No. :398493-79-3 MDL No. :MFCD16038900
Formula : C28H35N7O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OBWNXGOQPLDDPS-UHFFFAOYSA-N
M.W : 501.62 Pubchem ID :11249084
Synonyms :

Calculated chemistry of [ 398493-79-3 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.39
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 157.46
TPSA : 96.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 3.2
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.71
Solubility : 0.00973 mg/ml ; 0.0000194 mol/l
Class : Moderately soluble
Log S (Ali) : -4.9
Solubility : 0.00631 mg/ml ; 0.0000126 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.73
Solubility : 0.00000932 mg/ml ; 0.0000000186 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.02

Safety of [ 398493-79-3 ]

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 [ 398493-79-3 ]

* 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 [ 398493-79-3 ]

[ 398493-79-3 ] Synthesis Path-Downstream   1~11

  • 2
  • [ 266353-19-9 ]
  • [ 398493-79-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: MeONa / toluene / 3 h / 80 °C 1.2: 83 percent / aq. HCl / 2 h / 22 °C 2.1: 31 percent / hydrazine dihydrochloride / ethanol / 3 h / 60 °C 3.1: 72 percent / DIEA / tetrahydrofuran / 0 - 20 °C 4.1: 20 g / DIEA / tetrahydrofuran / 17 h / 20 - 40 °C 5.1: HCl / dioxane; CH2Cl2 / 24 h / 20 °C 6.1: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 7.1: 83 percent / Et3N / methanol / 3 h / 30 °C
  • 3
  • [ 398491-59-3 ]
  • PHA-680632 [ No CAS ]
  • 4
  • [ 398495-65-3 ]
  • PHA-680632 [ No CAS ]
  • 8
  • [ 3088-42-4 ]
  • [ 398493-79-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1.1: H2SO4 / 7 h / Heating 2.1: 88 percent / aq. NaHCO3 / CH2Cl2 / 24 h / 22 °C 3.1: MeONa / toluene / 3 h / 80 °C 3.2: 83 percent / aq. HCl / 2 h / 22 °C 4.1: 31 percent / hydrazine dihydrochloride / ethanol / 3 h / 60 °C 5.1: 72 percent / DIEA / tetrahydrofuran / 0 - 20 °C 6.1: 20 g / DIEA / tetrahydrofuran / 17 h / 20 - 40 °C 7.1: HCl / dioxane; CH2Cl2 / 24 h / 20 °C 8.1: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 9.1: 83 percent / Et3N / methanol / 3 h / 30 °C
  • 9
  • [ 44915-39-1 ]
  • [ 398493-79-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1.1: 88 percent / aq. NaHCO3 / CH2Cl2 / 24 h / 22 °C 2.1: MeONa / toluene / 3 h / 80 °C 2.2: 83 percent / aq. HCl / 2 h / 22 °C 3.1: 31 percent / hydrazine dihydrochloride / ethanol / 3 h / 60 °C 4.1: 72 percent / DIEA / tetrahydrofuran / 0 - 20 °C 5.1: 20 g / DIEA / tetrahydrofuran / 17 h / 20 - 40 °C 6.1: HCl / dioxane; CH2Cl2 / 24 h / 20 °C 7.1: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 8.1: 83 percent / Et3N / methanol / 3 h / 30 °C
  • 10
  • [ 175463-32-8 ]
  • PHA-680632 [ No CAS ]
  • 11
  • [ 86620-62-4 ]
  • [ 398493-79-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: oxalyl chloride; DMF / CH2Cl2 / 6.5 h / Heating 2: 20 g / DIEA / tetrahydrofuran / 17 h / 20 - 40 °C 3: HCl / dioxane; CH2Cl2 / 24 h / 20 °C 4: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 5: 83 percent / Et3N / methanol / 3 h / 30 °C
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