KEGG   DRUG: Cetrorelix acetateHelp
Entry
D01685                      Drug                                   

Name
Cetrorelix acetate (JAN/USAN);
Cetrotide (TN)
Product
Formula
C70H92ClN17O14. (C2H4O2)x
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Therapeutic category: 2499
ATC code: H01CC02
Chemical structure group: DG00505
Product (DG00505): D01685<JP/US>
Efficacy
Antineoplastic, Gonadotropin-releasing hormone receptor antagonist
Comment
Prevention of premature LH surges in patients undergoing controlled ovarian stimulation
Target
GNRHR [HSA:2798] [KO:K04280]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04912  GnRH signaling pathway
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 H SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
  H01 PITUITARY AND HYPOTHALAMIC HORMONES AND ANALOGUES
   H01C HYPOTHALAMIC HORMONES
    H01CC Anti-gonadotropin-releasing hormones
     H01CC02 Cetrorelix
      D01685  Cetrorelix acetate (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Hormonal Agents, Suppressant (Pituitary)
  Cetrorelix
   D01685  Cetrorelix acetate (JAN/USAN)
 Infertility Agents
  Cetrorelix
   D01685  Cetrorelix acetate (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   249  Miscellaneous
    2499  Others
     D01685  Cetrorelix acetate (JAN/USAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D01685  Cetrorelix acetate (JAN/USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D01685
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D01685
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D01685
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D01685
BRITE hierarchy
Other DBs
CAS: 145672-81-7
PubChem: 7848748
ChEBI: 31387
ChEMBL: CHEMBL2103735
DrugBank: DB00050
LigandBox: D01685
NIKKAJI: J1.608.859E
KCF data Show

ATOM        106
            1   C8x C     1.7442  -17.5584
            2   C8x C     1.7442  -18.9593
            3   C8x C     2.9614  -19.6563
            4   C8x C     2.9614  -16.8543
            5   C8y C     4.1716  -17.5584
            6   C8y C     4.1656  -18.9593
            7   C8x C     5.3699  -19.6614
            8   C8x C     6.5870  -18.9696
            9   C8y C     6.5929  -17.5687
            10  C8x C     5.3817  -16.8595
            11  C1b C     7.7990  -16.8614
            12  C1c C     9.0100  -17.5584
            13  C5a C    10.2208  -16.8543
            14  N1b N    11.4318  -17.5513
            15  C1c C    12.6428  -16.8472
            16  C5a C    13.8467  -17.5444
            17  N1b N    15.0575  -16.8403
            18  C1c C    16.2685  -17.5373
            19  C5a C    17.4795  -16.8332
            20  N1b N    18.6904  -17.5302
            21  C1c C    19.9013  -16.8261
            22  C5a C    21.1123  -17.5232
            23  N1b N    22.3232  -16.8191
            24  C1c C    23.5271  -17.5161
            25  N1b N     9.0130  -19.3793
            26  O5a O    10.2178  -15.4532
            27  C1b C    12.6398  -15.2361
            28  C8y C    13.8453  -14.5366
            29  C8x C    15.0536  -15.2339
            30  C8x C    16.2665  -14.5344
            31  C8y C    16.2635  -13.1335
            32  C8x C    15.0476  -12.4319
            33  C8x C    13.8350  -13.1387
            34  X   Cl   17.4763  -12.4267
            35  O5a O    13.8497  -18.9453
            36  C1b C    16.2716  -19.1482
            37  C8y C    17.4875  -19.8425
            38  C8x C    17.4895  -21.2388
            39  C8x C    18.7052  -21.9402
            40  C8x C    19.8479  -21.2334
            41  N5x N    19.9149  -19.8323
            42  C8x C    18.6990  -19.1380
            43  O5a O    17.4765  -15.4321
            44  C1b C    19.8983  -15.4250
            45  O5a O    21.1154  -18.9242
            46  C1b C    23.5315  -19.1271
            47  C5a C    24.7391  -16.8082
            48  N1b N    25.9491  -17.5021
            49  C1c C    27.1599  -16.7980
            50  C5a C    28.3709  -17.4950
            51  N1b N    29.5819  -16.7909
            52  C1c C    30.7927  -17.4879
            53  C5a C    32.0037  -16.7838
            54  N1b N    33.2076  -17.4810
            55  C1c C    34.4186  -16.7769
            56  C5a C    35.6294  -17.4739
            57  N1y N    36.8361  -16.7673
            58  O5a O    28.3739  -18.8959
            59  O5a O    24.7335  -15.4071
            60  C1b C    27.1569  -15.3969
            61  C1b C    28.3695  -14.6972
            62  C1b C    28.3665  -13.2963
            63  N1b N    29.5794  -12.5895
            64  C5a C    30.7949  -13.2911
            65  N1a N    32.0078  -12.5843
            66  O5a O    30.7981  -14.6920
            67  C8y C    24.7480  -19.8202
            68  C8x C    24.7492  -21.2177
            69  C8x C    25.9658  -21.9181
            70  C8y C    27.1776  -21.2101
            71  C8x C    27.1732  -19.8090
            72  C8x C    25.9568  -19.1159
            73  O1a O    28.3942  -21.9103
            74  C1b C    30.7958  -19.3088
            75  C1c C    32.0117  -20.0033
            76  O5a O    32.0007  -15.3827
            77  O5a O    35.6325  -18.8748
            78  C1y C    38.1890  -17.1562
            79  C1x C    38.9726  -15.9948
            80  C1x C    38.1080  -14.8929
            81  C1x C    36.7938  -15.3698
            82  C1b C    34.4156  -15.3758
            83  C1b C    35.6281  -14.6761
            84  C1b C    35.6251  -13.2752
            85  N1b N    36.8379  -12.5684
            86  C5a C    10.2287  -20.0736
            87  O5a O    10.2318  -21.4747
            88  O1a O    21.1110  -14.7255
            89  C2c C    36.8349  -11.1673
            90  N1a N    38.0476  -10.4678
            91  N2a N    35.6190  -10.4730
            92  C1a C    32.0147  -21.4044
            93  C1a C    33.2173  -19.3036
            94  C1a C    11.4251  -19.3775
            95  C5a C    38.1890  -18.5562
            96  O5a O    37.0026  -19.2414
            97  N1b N    39.4217  -19.2682
            98  C1c C    40.6332  -18.5690
            99  C5a C    41.8124  -19.2501
            100 C1a C    40.6339  -17.1504
            101 N1a N    43.0081  -18.5598
            102 O5a O    41.8122  -20.6498
            103 C6a C     5.0400  -14.2800
            104 C1a C     6.2539  -14.9827
            105 O6a O     3.8319  -14.9827
            106 O6a O     5.0400  -12.8803
BOND        110
            1    52  53 1
            2    53  54 1
            3    13  26 2
            4    54  55 1
            5    11  12 1
            6    55  56 1
            7    15  27 1 #Down
            8    56  57 1
            9    50  58 2
            10   27  28 1
            11   47  59 2
            12   12  13 1
            13   49  60 1 #Down
            14    1   2 2
            15   60  61 1
            16   13  14 1
            17   61  62 1
            18    2   3 1
            19   62  63 1
            20   14  15 1
            21   63  64 1
            22   28  29 2
            23   64  65 1
            24   29  30 1
            25   64  66 2
            26   30  31 2
            27   46  67 1
            28   31  32 1
            29   32  33 2
            30   33  28 1
            31    3   6 2
            32   31  34 1
            33   67  68 2
            34   68  69 1
            35   69  70 2
            36   70  71 1
            37   71  72 2
            38   72  67 1
            39   15  16 1
            40   70  73 1
            41   16  35 2
            42   52  74 1 #Down
            43    5   4 2
            44   74  75 1
            45   18  36 1 #Up
            46   53  76 2
            47   16  17 1
            48   56  77 2
            49   36  37 1
            50    5   6 1
            51   17  18 1
            52    6   7 1
            53   57  78 1
            54   78  79 1
            55   79  80 1
            56   80  81 1
            57   81  57 1
            58   18  19 1
            59    7   8 2
            60   37  38 2
            61   38  39 1
            62   39  40 2
            63   40  41 1
            64   41  42 2
            65   42  37 1
            66   19  20 1
            67   55  82 1 #Up
            68   19  43 2
            69   82  83 1
            70    8   9 1
            71   83  84 1
            72   21  44 1 #Up
            73   84  85 1
            74   20  21 1
            75   25  86 1
            76   22  45 2
            77   86  87 2
            78    9  10 2
            79   24  46 1 #Down
            80   44  88 1
            81   21  22 1
            82   85  89 1
            83   24  47 1
            84   89  90 1
            85   10   5 1
            86   89  91 2
            87   47  48 1
            88   75  92 1
            89   22  23 1
            90   75  93 1
            91   48  49 1
            92    4   1 1
            93   49  50 1
            94   23  24 1
            95   50  51 1
            96    9  11 1
            97   51  52 1
            98   12  25 1 #Down
            99   86  94 1
            100  78  95 1 #Up
            101  95  96 2
            102  95  97 1
            103  97  98 1
            104  98  99 1
            105  98 100 1 #Down
            106  99 101 1
            107  99 102 2
            108 103 104 1
            109 103 105 1
            110 103 106 2
BRACKET     1     2.3100  -15.8900    2.3100  -12.1100
            1     7.8400  -12.1100    7.8400  -15.8900
            1  x
 ORIGINAL  1  103 104 105 106
 REPEAT    1

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