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[ CAS No. 1206524-85-7 ] {[proInfo.proName]}

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Chemical Structure| 1206524-85-7
Chemical Structure| 1206524-85-7
Structure of 1206524-85-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1206524-85-7 ]

CAS No. :1206524-85-7 MDL No. :MFCD31561044
Formula : C29H38N4O7 Boiling Point : -
Linear Structure Formula :- InChI Key :IVROMYPOGKZNLP-FDOFPDFBSA-N
M.W : 554.63 Pubchem ID :46930991
Synonyms :

Calculated chemistry of [ 1206524-85-7 ]

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.62
Num. rotatable bonds : 3
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 154.59
TPSA : 140.18 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.97
Log Po/w (XLOGP3) : 4.64
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 3.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.19
Solubility : 0.000359 mg/ml ; 0.000000647 mol/l
Class : Poorly soluble
Log S (Ali) : -7.31
Solubility : 0.0000272 mg/ml ; 0.000000049 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.00195 mg/ml ; 0.00000351 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.9

Safety of [ 1206524-85-7 ]

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 [ 1206524-85-7 ]

* 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 [ 1206524-85-7 ]
  • Downstream synthetic route of [ 1206524-85-7 ]

[ 1206524-85-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1206524-85-7 ]
  • [ 1350514-68-9 ]
YieldReaction ConditionsOperation in experiment
89% With dmap; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 18 h; A solution (0.1 M) of (1aR,5S,8S,10R,22aR)-5-tert-butyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid in CH2Cl2 was treated with (1R,2S)-1-[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropanaminium chloride (1.3 eq), DIEA (3 eq), DMAP (1.5 eq) and TBTU (1.45 eq).
The resulting mixture was stirred at 20° C. for 18 h and then diluted with EtOAc.
The solution was washed with aqueous HCl (0.2 M), saturated aqueous NaHCO3 and brine.
The organic phases were dried and concentrated to give a residue that was purified by flash-chromatography (eluent 2.5percent MeOH/CH2Cl2) to give the title compound (89percent) as a solid. 13C NMR (100 MHz, DMSO-d6) δ 172.32, 170.63, 169.04, 159.86, 156.95, 154.74, 148.10, 140.41, 133.55 (2 signals), 128.94, 118.21, 117.58, 105.89, 74.88, 59.75, 58.71, 55.68, 54.13, 54.01, 40.13, 34.49, 34.04, 33.76, 32.68, 30.71, 30.43, 28.55, 27.69, 27.28, 26.38, 21.98, 18.49, 10.67, 5.69, 5.46; MS (ES+) m/z 767 (M+H)+
Reference: [1] Patent: US2010/29666, 2010, A1, . Location in patent: Page/Page column 10
[2] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 4, p. 332 - 336
  • 2
  • [ 1028252-16-5 ]
  • [ 1206524-85-7 ]
  • [ 1350514-68-9 ]
Reference: [1] Patent: EP2764866, 2014, A1, . Location in patent: Paragraph 0190
[2] Patent: WO2015/57611, 2015, A1, . Location in patent: Page/Page column 45-46
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