KEGG   DRUG: Etalocib
Entry
D04074                      Drug                                   
Name
Etalocib (USAN)
Formula
C33H33FO6
Exact mass
544.2261
Mol weight
544.61
Structure
Class
Anti-allergic agent
 DG01541  Cysteinyl leukotriene receptor antagonist
Efficacy
Antineoplastic
Comment
Inhibits formation of 5-LO, LTB4, LTC4, and thromboxane B2(TxB2), activates PPARgamma nuclear receptors
Target
LTB4R [HSA:1241 56413] [KO:K04296 K04297]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Drug groups [BR:br08330]
 Anti-allergic agent
  DG01541  Cysteinyl leukotriene receptor antagonist
   D04074  Etalocib
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Leukotriene
    LTB4R
     D04074  Etalocib (USAN)
Other DBs
CAS: 161172-51-6
PubChem: 47206030
ChEBI: 187612
LigandBox: D04074
LinkDB
KCF data

ATOM        40
            1   C8x C     7.4900  -17.7800
            2   C8x C     7.4900  -19.1800
            3   C8x C     8.7024  -19.8800
            4   C8x C     9.9149  -19.1800
            5   C8y C     9.9149  -17.7800
            6   C8y C     8.7024  -17.0800
            7   C8x C    12.3397  -19.1800
            8   C8y C    12.3397  -17.7800
            9   O2a O    11.1273  -17.0800
            10  C8x C    13.5522  -19.8800
            11  C8x C    14.7646  -19.1800
            12  C8y C    14.7646  -17.7800
            13  C8y C    13.5522  -17.0800
            14  C1b C    13.5522  -15.6803
            15  C6a C     8.7024  -15.6802
            16  O6a O     7.4732  -14.9703
            17  O6a O     9.8980  -14.9898
            18  C1b C    14.7854  -14.9680
            19  C1a C    15.9915  -15.6641
            20  O2a O    15.9811  -17.0777
            21  C1b C    17.1786  -17.7692
            22  C1b C    18.3649  -17.0843
            23  C1b C    19.5567  -17.7726
            24  O2a O    20.7459  -17.0861
            25  C8y C    21.9362  -17.7735
            26  C8x C    21.9361  -19.1798
            27  C8y C    23.1485  -19.8798
            28  C8y C    24.3610  -19.1799
            29  C8x C    24.3610  -17.7736
            30  C8y C    23.1487  -17.0735
            31  C1b C    23.1488  -15.6802
            32  C1a C    24.3772  -14.9710
            33  C8y C    25.5727  -19.8796
            34  O1a O    23.1484  -21.2798
            35  C8x C    25.5726  -21.2798
            36  C8x C    26.7850  -21.9799
            37  C8y C    27.9975  -21.2799
            38  C8x C    27.9976  -19.8797
            39  C8x C    26.7852  -19.1796
            40  X   F    29.2118  -21.9811
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   13  14 1
            16    6  15 1
            17   15  16 1
            18   15  17 2
            19   14  18 1
            20   18  19 1
            21   12  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   25  30 1
            33   30  31 1
            34   31  32 1
            35   28  33 1
            36   27  34 1
            37   33  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   33  39 1
            43   37  40 1

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