N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxamide

ID: ALA4072344

PubChem CID: 137639760

Max Phase: Preclinical

Molecular Formula: C25H24BF3N2O4

Molecular Weight: 484.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cn2)OC1(C)C

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

Standard InChI Key:  HEAVEHABMJDPMJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   15.1841  -13.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2310  -13.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5529  -12.6627    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   14.9040  -13.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511  -10.5793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420  -11.8043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369  -10.9867    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
 27 28  2  0
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 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:

   

   ALA4072344

   ---

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

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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