{5-methoxy-2-[2-oxo-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}piperidin-1-yl)ethyl]phenyl}boronic acid

ID: ALA4085494

PubChem CID: 137645671

Max Phase: Preclinical

Molecular Formula: C20H22BF3N2O5

Molecular Weight: 438.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)c(B(O)O)c1

Standard InChI:  InChI=1S/C20H22BF3N2O5/c1-30-16-4-2-13(17(11-16)21(28)29)10-19(27)26-8-6-15(7-9-26)31-18-5-3-14(12-25-18)20(22,23)24/h2-5,11-12,15,28-29H,6-10H2,1H3

Standard InChI Key:  OGPSTAGPAKIGPU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.1010  -10.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999  -11.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079  -11.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176  -11.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148  -10.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062  -10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260  -11.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330  -11.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358  -11.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408  -11.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437  -10.4540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355  -10.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244  -10.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0523  -10.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591  -10.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0541   -9.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928  -10.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -9.6706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563   -9.1992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946  -10.3459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4677  -10.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732  -10.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8814  -10.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   -9.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718   -8.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4666   -9.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917   -8.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1694  -11.2811    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   10.4597  -11.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8751  -11.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2990   -9.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  1 17  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 22 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4085494

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.21

Molecular Weight (Monoisotopic): 438.1574

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References

1. Ogiyama T, Yamaguchi M, Kurikawa N, Honzumi S, Terayama K, Nagaoka N, Yamamoto Y, Kimura T, Sugiyama D, Inoue SI..  (2017)  Design, synthesis, and pharmacological evaluation of a novel series of hormone sensitive lipase inhibitor.,  25  (17): [PMID:28756012] [10.1016/j.bmc.2017.07.028]

Source

Source(1):

• Scientific Literature