KEGG   DRUG: Elubrixin tosylate
Entry
D10420                      Drug                                   
Name
Elubrixin tosylate (USAN)
Formula
C17H17Cl2FN4O4S. C7H8O3S
Exact mass
634.0526
Mol weight
635.5123
Structure
Remark
Chemical structure group: DG01371
Efficacy
Anti-inflammatory, Chemokine (C-X-C motif) receptor 2 antagonist
Comment
Treatment of cystic fibrosis, COPD
Target
CXCR2 (IL8RB, CD182) [HSA:3579] [KO:K05050]
  Pathway
hsa04060  Cytokine-cytokine receptor interaction
hsa04062  Chemokine signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Cytokines and receptors
  Cytokine receptors
   Chemokine receptors
    CXCR2 (IL8RB, CD182)
     D10420  Elubrixin tosylate (USAN)
Other DBs
CAS: 960495-43-6
PubChem: 172232513
LinkDB
KCF data

ATOM        40
            1   N1x N    13.7900  -16.0300
            2   C1x C    13.7900  -17.4300
            3   C1x C    14.9800  -18.1300
            4   N1y N    16.1700  -17.4300
            5   C1x C    16.1700  -16.0300
            6   C1x C    14.9800  -15.3300
            7   S4a S    17.3600  -18.1300
            8   C8y C    18.6200  -17.4300
            9   C8y C    18.6200  -16.0300
            10  X   Cl   17.3600  -15.3300
            11  C8y C    19.8100  -18.1300
            12  C8y C    21.0000  -17.4300
            13  C8x C    21.0000  -16.0300
            14  C8x C    19.8100  -15.3300
            15  N1b N    22.2600  -18.1300
            16  C5a C    23.4500  -17.4300
            17  O5a O    23.4500  -16.0300
            18  N1b N    24.6400  -18.1300
            19  C8y C    25.8300  -17.4300
            20  C8y C    25.8300  -16.0300
            21  X   Cl   24.6400  -15.3300
            22  C8x C    27.0900  -18.1300
            23  C8x C    28.2800  -17.4300
            24  C8x C    28.2800  -16.0300
            25  C8y C    27.0900  -15.3300
            26  O1a O    19.8100  -19.5300
            27  X   F    27.0900  -14.0000
            28  O1d O    16.5200  -19.3200
            29  O1d O    18.3400  -19.1800
            30  C8y C    30.8000  -15.3300
            31  C8x C    29.6100  -16.0300
            32  C8x C    32.0600  -16.0300
            33  S4a S    30.8000  -13.9300
            34  C8x C    29.6100  -17.4300
            35  C8x C    32.0600  -17.4300
            36  O1d O    29.4000  -13.9300
            37  O1d O    32.2000  -13.9300
            38  O1d O    30.8000  -12.5300
            39  C8y C    30.8000  -18.2000
            40  C1a C    30.8000  -19.6000
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   16  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   20  25 2
            28   11  26 1
            29   25  27 1
            30    7  28 2
            31    7  29 2
            32   30  31 1
            33   30  32 2
            34   30  33 1
            35   31  34 2
            36   32  35 1
            37   33  36 2
            38   33  37 2
            39   33  38 1
            40   34  39 1
            41   39  40 1
            42   35  39 2

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