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

ID: ALA4101769

PubChem CID: 137661046

Max Phase: Preclinical

Molecular Formula: C25H24BF3N2O4

Molecular Weight: 484.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)OB(c2ccccc2NC(=O)c2cccc(Oc3ccc(C(F)(F)F)cn3)c2)OC1(C)C

Standard InChI:  InChI=1S/C25H24BF3N2O4/c1-23(2)24(3,4)35-26(34-23)19-10-5-6-11-20(19)31-22(32)16-8-7-9-18(14-16)33-21-13-12-17(15-30-21)25(27,28)29/h5-15H,1-4H3,(H,31,32)

Standard InChI Key:  IBGXEDITBQFBAL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   14.8952  -12.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0776  -12.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4222  -13.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7165  -12.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7155  -13.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5160  -10.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7868  -12.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1021  -10.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8171  -10.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2472   -9.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9318  -10.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7726  -12.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0378  -14.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6468  -10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3477  -10.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0627  -10.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0769   -9.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3760   -9.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6610   -9.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9823  -12.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3315  -11.7114    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   14.6615  -12.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094  -14.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087  -14.0401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956  -15.2777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1880  -14.8512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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  8 13  2  0
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 20 21  2  0
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 16 17  1  0
 10 16  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
  2  5  1  0
 29  5  1  0
 24 30  1  0
 15 23  1  0
 20 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4101769

   ---

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: 484.28

Molecular Weight (Monoisotopic): 484.1781

AlogP: ┄

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HBA: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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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