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

ID: ALA4098231

PubChem CID: 137658756

Max Phase: Preclinical

Molecular Formula: C26H26BF3N2O4

Molecular Weight: 498.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)OB(c2ccccc2NC(=O)Cc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)OC1(C)C

Standard InChI:  InChI=1S/C26H26BF3N2O4/c1-24(2)25(3,4)36-27(35-24)20-7-5-6-8-21(20)32-22(33)15-17-9-12-19(13-10-17)34-23-14-11-18(16-31-23)26(28,29)30/h5-14,16H,15H2,1-4H3,(H,32,33)

Standard InChI Key:  AXLOQBVEKLEXKI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   21.5618  -15.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2635  -14.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1597  -14.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7463  -15.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9491  -14.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5014  -15.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1955  -18.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1722  -16.3030    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   20.4765  -17.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8990  -18.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8912  -17.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4843  -18.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8257  -15.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2334  -17.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1148  -18.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9451  -17.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148  -17.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4030  -17.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8224  -17.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6486  -17.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909  -17.5176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5258  -18.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7046  -16.2968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8224  -18.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2334  -18.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3577  -17.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0641  -17.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7731  -17.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0613  -18.3481    0.0000 O   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
 10  7  1  0
 11 14  2  0
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  8 10  1  0
  5  2  1  0
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  8 13  2  0
  7  5  1  0
  9 14  1  0
 19 18  2  0
 22 20  2  0
 24 26  1  0
 25 21  1  0
 18 32  1  0
 21 17  1  0
 20 25  1  0
 27 23  2  0
 32 16  2  0
 27 19  1  0
 21 30  1  0
 16 23  1  0
 31 22  1  0
 31 26  2  0
 29 31  1  0
 32 29  1  0
 25 24  2  0
 21 28  1  0
 27 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 35 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4098231

   ---

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: 498.31

Molecular Weight (Monoisotopic): 498.1938

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

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