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[ CAS No. 926927-61-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 926927-61-9
Chemical Structure| 926927-61-9
Structure of 926927-61-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 926927-61-9 ]

CAS No. :926927-61-9 MDL No. :MFCD28044318
Formula : C28H34N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QSPOQCXMGPDIHI-UHFFFAOYSA-N
M.W : 458.60 Pubchem ID :16049404
Synonyms :
VTX-2337;VTX-378

Calculated chemistry of [ 926927-61-9 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.39
Num. rotatable bonds : 9
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 145.96
TPSA : 79.0 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.97
Log Po/w (XLOGP3) : 3.78
Log Po/w (WLOGP) : 4.14
Log Po/w (MLOGP) : 3.63
Log Po/w (SILICOS-IT) : 5.08
Consensus Log Po/w : 4.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.73
Solubility : 0.0085 mg/ml ; 0.0000185 mol/l
Class : Moderately soluble
Log S (Ali) : -5.13
Solubility : 0.00338 mg/ml ; 0.00000737 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.39
Solubility : 0.0000188 mg/ml ; 0.0000000409 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.73

Safety of [ 926927-61-9 ]

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 [ 926927-61-9 ]

* 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 [ 926927-61-9 ]

[ 926927-61-9 ] Synthesis Path-Downstream   1~3

YieldReaction ConditionsOperation in experiment
43%
  • 2
  • [ 1226791-83-8 ]
  • [ 926927-61-9 ]
YieldReaction ConditionsOperation in experiment
92.3% Stage #1: (tert-butoxy)-N-{4-(N,N-dipropylcarbamoyl)-8-[4-(pyrrolidinylcarbonyl)phenyl](3H-benzo[f]azepin-2-yl)}carboxamide With trifluoroacetic acid In dichloromethane at -25 - 20℃; Stage #2: With sodium hydrogencarbonate In water 11 Example 11; N-BOC deprotection of HG3 to afford target HG4; [000134] Removal of the N-BOC protecting group was accomplished using trifiuoroacetic acid (TFA, 10 equiv) in DCM (15 volumes, -25 to 25 0C, 24 hours) according to the following procedure. A solution of TFA was prepared in an equal volume of DCM and added to a cold (-25 0C) solution of HG3 over a period of 1 hour, while maintaining the batch temperature < 20 0C. Upon completion of the addition, the temperature of the batch was allowed to rise to 20-25 0C. The completed reaction mixture was diluted into cold (0-5 0C) water. After a phase separation and back extraction of the aqueous layer, the pH of the batch was adjusted with 10% NaHCOs solution to remove the excess TFA. The organic phase was further washed with brine, dried (MgSO4), filtered and concentrated to a light yellow slurry. The slurry was triturated in EtOAc (11.6 volumes, 2 hours, 20-250C) and filtered to afford a light pink solid. The cake was washed with EtOAc (2 portions of 1.5 volume each) and final wash with heptanes (2 portions of 1.5 volume each). The final compound was dried in a vacuum oven (40 0C, 48 hours). [000135] The deprotection of HG3 was performed using this procedure. The reaction progress was monitored using HPLC. A representative deprotection was performed on HG3 (560 mg, 1 mmol, 74.9% a/a). From this trial was isolated 320 mg (92.3% yield) of HG4 (98.6% a/a). [000136] For these experiments, the batch volume was reduced to approximately 1 volume of DCM with respect to HGl, prior to the addition of ethyl acetate to precipitate the HG4 product.
  • 3
  • [ 874302-76-8 ]
  • {2-amino-8-[4-(pyrrolidinylcarbonyl)phenyl]-(3H-benzo[f]azepin-4-yl)}-N,N-dipropylcarboxamide [ No CAS ]
  • C36H40N4O5S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
50.05% With benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 25℃; for 16h; To a solution of compound 3 (230.52 mg, 654.17 umol) in DMF (2 mL) was added Motohmod (0.15 g, 327.09 umol), DIEA (126.82 mg, 981.26 umol, 170.92 uL) and HOBt (53.04 mg, 392.50 umol). The mixture was stirred at 25 C for 16 hr. LC-MS indicated compound 3 was consumed completely and a peak with desired mass (m/z: 672.1([M+H+])) was detected. The reaction mixture was purified by prep-HPLC (A: H20, B: ACN). Compound 4 (0.11 g, 163.72 umol, 50.05% yield) was obtained as a white solid. Calculated MW: 671.8 observed m/z: 672.1([M+H+])
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