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[ CAS No. 780757-88-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 780757-88-2
Chemical Structure| 780757-88-2
Structure of 780757-88-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 780757-88-2 ]

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Product Details of [ 780757-88-2 ]

CAS No. :780757-88-2 MDL No. :MFCD12196918
Formula : C33H32N4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HQWTUOLCGKIECB-XZWHSSHBSA-N
M.W : 548.63 Pubchem ID :11238147
Synonyms :

Calculated chemistry of [ 780757-88-2 ]

Physicochemical Properties

Num. heavy atoms : 41
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.24
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 167.98
TPSA : 93.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.45
Log Po/w (XLOGP3) : 4.1
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 3.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.69
Solubility : 0.00111 mg/ml ; 0.00000202 mol/l
Class : Moderately soluble
Log S (Ali) : -5.76
Solubility : 0.000947 mg/ml ; 0.00000173 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.78
Solubility : 0.000000921 mg/ml ; 0.0000000017 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.48

Safety of [ 780757-88-2 ]

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 [ 780757-88-2 ]

* 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.

  • Downstream synthetic route of [ 780757-88-2 ]

[ 780757-88-2 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1002131-11-4 ]
  • [ 780757-88-2 ]
YieldReaction ConditionsOperation in experiment
76% With formic acid at 20℃; for 16h;
57% With formic acid at 20℃; for 20h; 1.1-4 (1-4) Synthesis of Compound 7 The resulting compound 6 (0.59 g, 0.85 mmol) was dissolved in formic acid (9 ml), and the mixture was stirred at room temperature for 20 h. Then, formic acid was distilled away under reduced pressure. The resulting product was purified by column chromatography (AcOEt) to yield compound 7a (ICG-001) as a white solid (0.26 g, 0.48 mmol, 57%). [0099] The resulting product was identified using MS spectrum and 1H NMR spectrum (having identical values in a literature) (FIG. 1).
  • 2
  • [ 1002131-07-8 ]
  • [ 780757-88-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: diethylamine / dichloromethane / 2 h / 20 °C 2.1: HATU; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.33 h 2.2: 14 h / 20 °C 3.1: diethylamine / dichloromethane / 1 h / 20 °C 4.1: dichloromethane / 12 h / 20 °C 5.1: formic acid / 20 h / 20 °C
  • 3
  • [ 1002131-08-9 ]
  • [ 780757-88-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: HATU; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.33 h 1.2: 14 h / 20 °C 2.1: diethylamine / dichloromethane / 1 h / 20 °C 3.1: dichloromethane / 12 h / 20 °C 4.1: formic acid / 20 h / 20 °C
  • 4
  • [ 1002131-09-0 ]
  • [ 780757-88-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: diethylamine / dichloromethane / 1 h / 20 °C 2: dichloromethane / 12 h / 20 °C 3: formic acid / 20 h / 20 °C
  • 5
  • [ 1002131-10-3 ]
  • [ 780757-88-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dichloromethane / 12 h / 20 °C 2: formic acid / 20 h / 20 °C
  • 6
  • [ 66-77-3 ]
  • [ 780757-88-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: 0.33 h / 100 °C 1.2: 16 h / 20 °C 2.1: HATU; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.33 h 2.2: 16 h / 20 °C 3.1: diethylamine / dichloromethane / 2 h / 20 °C 4.1: HATU; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.33 h 4.2: 14 h / 20 °C 5.1: diethylamine / dichloromethane / 1 h / 20 °C 6.1: dichloromethane / 12 h / 20 °C 7.1: formic acid / 20 h / 20 °C
  • 7
  • [ 952110-63-3 ]
  • [ 780757-88-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: HATU; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.33 h 1.2: 16 h / 20 °C 2.1: diethylamine / dichloromethane / 2 h / 20 °C 3.1: HATU; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.33 h 3.2: 14 h / 20 °C 4.1: diethylamine / dichloromethane / 1 h / 20 °C 5.1: dichloromethane / 12 h / 20 °C 6.1: formic acid / 20 h / 20 °C
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