KEGG   DRUG: Elagolix sodiumHelp
Entry
D09336                      Drug                                   

Name
Elagolix sodium (USAN)
Product
Formula
C32H29F5N3O5. Na
Exact mass
653.1925
Mol weight
653.5715
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01345
Product (DG01345): D09336<US>
Efficacy
Anti-endometriosis, Gonadotropin-releasing hormone receptor antagonist
Comment
Management of hormone-dependent diseases such as endometrisis, uterine fibroids, prostate cancer, and benign prostatic hyperplasia
Target
GNRHR [HSA:2798] [KO:K04280]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04912  GnRH signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D09336  Elagolix sodium (USAN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09336
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09336
BRITE hierarchy
Other DBs
CAS: 832720-36-2
PubChem: 96026016
ChEMBL: CHEMBL502182
LigandBox: D09336
LinkDB All DBs
KCF data Show

ATOM        46
            1   C8x C    17.0800  -17.9900
            2   C8y C    17.0800  -19.3200
            3   C8y C    18.2700  -20.0200
            4   C8y C    19.4600  -19.3200
            5   C8x C    19.4600  -17.9900
            6   C8x C    18.2700  -17.2900
            7   X   F    18.2700  -21.4200
            8   O2a O    15.8900  -20.0200
            9   C1a C    14.7000  -19.3900
            10  C8y C    20.7200  -20.0200
            11  C8y C    20.7200  -21.4200
            12  N4y N    21.9100  -22.1200
            13  C8y C    23.1000  -21.4200
            14  N4y N    23.1000  -20.0200
            15  C8y C    21.9100  -19.3900
            16  O5x O    21.9100  -17.9900
            17  C1a C    19.5300  -22.1200
            18  C1b C    21.9100  -24.4300
            19  C1b C    24.2900  -19.3200
            20  O5x O    24.2900  -22.1200
            21  C8y C    23.1000  -25.1300
            22  C8y C    23.1000  -26.4600
            23  C8x C    24.3600  -27.1600
            24  C8x C    25.5500  -26.4600
            25  C8x C    25.5500  -25.1300
            26  C8y C    24.3600  -24.4300
            27  C1d C    21.9100  -27.1600
            28  X   F    20.7200  -27.8600
            29  X   F    22.6100  -28.3500
            30  X   F    21.2100  -25.9700
            31  X   F    24.3600  -23.0300
            32  C1c C    25.4800  -20.0200
            33  N1b N    26.6700  -19.3200
            34  C1b C    27.8600  -20.0200
            35  C1b C    29.0500  -19.3900
            36  C1b C    30.1700  -20.0200
            37  C6a C    31.3600  -19.3900
            38  O6a O    32.5500  -20.0200 #-
            39  O6a O    31.3600  -17.9900
            40  C8y C    26.1800  -21.2100
            41  C8x C    25.4800  -22.4000
            42  C8x C    26.1800  -23.6600
            43  C8x C    27.5800  -23.6600
            44  C8x C    28.2800  -22.4000
            45  C8x C    27.5800  -21.2100
            46  Z   Na   32.0008  -22.2762 #+
BOND        48
            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     3   7 1
            8     2   8 1
            9     8   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   15  16 2
            18   11  17 1
            19   12  18 1
            20   14  19 1
            21   13  20 2
            22   18  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   22  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   26  31 1
            34   19  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   37  39 2
            42   32  40 1 #Down
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   40  45 1

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