N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-{[5-(trifluoromethyl)pyridin-2-yl]oxy}pyridine-2-carboxamide

ID: ALA4085350

PubChem CID: 137645441

Max Phase: Preclinical

Molecular Formula: C24H23BF3N3O4

Molecular Weight: 485.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cn2)OC1(C)C

Standard InChI:  InChI=1S/C24H23BF3N3O4/c1-22(2)23(3,4)35-25(34-22)17-7-5-6-8-18(17)31-21(32)19-11-10-16(14-29-19)33-20-12-9-15(13-30-20)24(26,27)28/h5-14H,1-4H3,(H,31,32)

Standard InChI Key:  PIWYVCKYRCHAKN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   16.2943  -13.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5845  -14.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8090  -14.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1032  -13.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5730  -12.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773  -12.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5494  -10.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2504  -11.6275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9642  -11.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3840  -11.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6816   -9.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9678  -10.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3412  -12.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6632  -12.4480    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   16.0143  -12.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8613  -10.3647    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523  -11.5897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471  -10.7721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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 19 20  2  0
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 15 23  1  0
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 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 30 31  1  0
 31 32  1  0
 32  2  1  0
  2  5  1  0
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 25 31  1  0
 23 24  1  0
 19  7  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4085350

   ---

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: 485.27

Molecular Weight (Monoisotopic): 485.1734

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Np Likeness Score: ┄

References

1. Ogiyama T, Yamaguchi M, Kurikawa N, Honzumi S, Yamamoto Y, Sugiyama D, Takakusa H, Inoue SI..  (2017)  Identification of a novel hormone sensitive lipase inhibitor with a reduced potential of reactive metabolites formation.,  25  (7): [PMID:28279560] [10.1016/j.bmc.2017.02.045]

Source

Source(1):

• Scientific Literature