KEGG   DRUG: Toremifene
Entry
D08620                      Drug                                   
Name
Toremifene (INN);
Fareston (TN)
Formula
C26H28ClNO
Exact mass
405.1859
Mol weight
405.96
Structure
Simcomp
Class
Antineoplastic
 DG01585  Estrogen receptor antagonist
  DG01620  Tamoxifene-type antineoplastic
Hormonal agent
 DG01619  Estrogen receptor antagonist/modulator
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Same as: C08166
ATC code: L02BA02
Chemical structure group: DG00735
Product (DG00735): D00967<JP/US>
Efficacy
Antineoplastic, Estrogen receptor antagonist
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
IGF1R (CD221) [HSA:3480] [KO:K05087]
  Pathway
hsa04014  Ras signaling pathway
hsa04915  Estrogen signaling pathway
hsa05205  Proteoglycans in cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07043  Antineoplastics - hormones
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L02 ENDOCRINE THERAPY
   L02B HORMONE ANTAGONISTS AND RELATED AGENTS
    L02BA Anti-estrogens
     L02BA02 Toremifene
      D08620  Toremifene (INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01585  Estrogen receptor antagonist
   DG01620  Tamoxifene-type antineoplastic
    DG00735  Toremifene
     D08620  Toremifene
 Hormonal agent
  DG01619  Estrogen receptor antagonist/modulator
   DG00735  Toremifene
    D08620  Toremifene
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00735  Toremifene
     D08620  Toremifene
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D08620  Toremifene (INN)
 Protein kinases
  Receptor tyrosine kinases (RTK)
   INSR family
    IGF1R (CD221)
     D08620  Toremifene (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08620
Drug groups [BR:br08330]
 Antineoplastic
  DG01585  Estrogen receptor antagonist
   DG01620  Tamoxifene-type antineoplastic
    DG00735  Toremifene
 Hormonal agent
  DG01619  Estrogen receptor antagonist/modulator
   DG00735  Toremifene
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00735  Toremifene
Other DBs
CAS: 89778-26-7
PubChem: 96025304
ChEBI: 9635
PDB-CCD: T0R[PDBj]
LigandBox: D08620
NIKKAJI: J33.157K
LinkDB
KCF data

ATOM        29
            1   C8x C    17.5000  -19.3200
            2   C8x C    17.5000  -20.7200
            3   C8x C    18.6900  -21.4200
            4   C8x C    19.9500  -20.7200
            5   C8y C    19.9500  -19.3200
            6   C8x C    18.6900  -18.6200
            7   C8x C    22.4000  -20.7200
            8   C8y C    22.4000  -19.3200
            9   C2c C    21.1400  -18.6200
            10  C8x C    23.5900  -21.4200
            11  C8y C    24.7800  -20.7200
            12  C8x C    24.7800  -19.3200
            13  C8x C    23.5900  -18.6200
            14  C2c C    21.1400  -17.2200
            15  C8y C    22.4000  -16.5200
            16  C1b C    19.9500  -16.5200
            17  C1b C    18.7600  -17.2200
            18  X   Cl   17.5700  -16.5200
            19  C8x C    23.5900  -17.2200
            20  C8x C    24.7800  -16.5200
            21  C8x C    24.7800  -15.1200
            22  C8x C    23.5900  -14.4200
            23  C8x C    22.4000  -15.1200
            24  O2a O    26.0400  -21.4200
            25  C1b C    27.2300  -20.7200
            26  C1b C    28.4200  -21.4200
            27  N1c N    29.6100  -20.7200
            28  C1a C    30.8000  -21.4200
            29  C1a C    29.6100  -19.3200
BOND        31
            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    9  14 2
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   15  23 1
            26   11  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1

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KEGG   DRUG: Toremifene citrate
Entry
D00967                      Drug                                   
Name
Toremifene citrate (JAN/USAN);
Fareston (TN)
Product
FARESTON (Kyowa Kirin)
  Generic
TOREMIFENE CITRATE (MSN LABORATORIES PRIVATE LIMITED), TOREMIFENE CITRATE (Novadoz Pharmaceuticals LLC), TOREMIFENE CITRATE (Rising Pharmaceuticals)
Formula
C26H28ClNO. C6H8O7
Exact mass
597.2129
Mol weight
598.08
Structure
Simcomp
Class
Antineoplastic
 DG01585  Estrogen receptor antagonist
  DG01620  Tamoxifene-type antineoplastic
Hormonal agent
 DG01619  Estrogen receptor antagonist/modulator
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 4291
ATC code: L02BA02
Chemical structure group: DG00735
Product (DG00735): D00967<JP/US>
Efficacy
Antineoplastic, Estrogen receptor antagonist
  Disease
Breast cancer, postmenopausal (ER-positive) [DS:H00031]
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
IGF1 [HSA:3479] [KO:K05459]
  Pathway
hsa04014  Ras signaling pathway
hsa04915  Estrogen signaling pathway
hsa05200  Pathways in cancer
hsa05224  Breast cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07043  Antineoplastics - hormones
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L02 ENDOCRINE THERAPY
   L02B HORMONE ANTAGONISTS AND RELATED AGENTS
    L02BA Anti-estrogens
     L02BA02 Toremifene
      D00967  Toremifene citrate (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antiestrogens/Modifiers
   Toremifene
    D00967  Toremifene citrate (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D00967  Toremifene citrate (JAN/USAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01585  Estrogen receptor antagonist
   DG01620  Tamoxifene-type antineoplastic
    DG00735  Toremifene
     D00967  Toremifene citrate
 Hormonal agent
  DG01619  Estrogen receptor antagonist/modulator
   DG00735  Toremifene
    D00967  Toremifene citrate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00735  Toremifene
     D00967  Toremifene citrate
Drug classes [BR:br08332]
 Antineoplastic
  DG01585  Estrogen receptor antagonist
   D00967  Toremifene citrate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00967  Toremifene citrate (JAN/USAN) <JP/US>
 Cytokines and receptors
  Cytokines
   Growth factors (RTK-binding)
    IGF1
     D00967  Toremifene citrate (JAN/USAN) <JP/US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00967
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00967
Drug groups [BR:br08330]
 Antineoplastic
  DG01585  Estrogen receptor antagonist
   DG01620  Tamoxifene-type antineoplastic
    DG00735  Toremifene
 Hormonal agent
  DG01619  Estrogen receptor antagonist/modulator
   DG00735  Toremifene
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00735  Toremifene
Other DBs
CAS: 89778-27-8
PubChem: 7848030
ChEBI: 9636
LigandBox: D00967
NIKKAJI: J398.395A
LinkDB
KCF data

ATOM        42
            1   C1d C    39.8526  -16.7064
            2   C1b C    38.6364  -17.4056
            3   C1b C    41.0688  -17.3996
            4   C6a C    40.5459  -15.4842
            5   O1a O    39.1415  -15.4842
            6   C6a C    37.4260  -16.7122
            7   C6a C    41.0570  -18.8040
            8   O6a O    39.8348  -14.2623
            9   O6a O    41.9560  -15.4842
            10  O6a O    36.2099  -17.4173
            11  O6a O    37.4845  -15.3081
            12  O6a O    42.2733  -19.5089
            13  O6a O    39.8348  -19.5030
            14  C8x C    21.0776  -18.8122
            15  C8x C    21.0776  -20.2155
            16  C8x C    22.2929  -20.9171
            17  C8x C    23.5082  -20.2155
            18  C8y C    23.5082  -18.8122
            19  C8x C    22.2929  -18.1105
            20  C8x C    25.9387  -20.2155
            21  C8y C    25.9387  -18.8122
            22  C2c C    24.7235  -18.1105
            23  C8x C    27.1541  -20.9171
            24  C8y C    28.3694  -20.2155
            25  C8x C    28.3694  -18.8122
            26  C8x C    27.1541  -18.1105
            27  C2c C    24.7235  -16.7072
            28  C8y C    25.9408  -16.0044
            29  C1b C    23.5102  -16.0068
            30  C1b C    22.3129  -16.6982
            31  X   Cl   21.1223  -16.0108
            32  C8x C    27.1402  -16.6970
            33  C8x C    28.3555  -15.9954
            34  C8x C    28.3556  -14.5921
            35  C8x C    27.1563  -13.8996
            36  C8x C    25.9409  -14.6011
            37  O2a O    29.5887  -20.9194
            38  C1b C    30.7890  -20.2263
            39  C1b C    31.9781  -20.9128
            40  N1c N    33.1728  -20.2229
            41  C1a C    34.3648  -20.9110
            42  C1a C    33.1728  -18.8125
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   20  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   21  26 2
            27   22  27 2
            28   27  28 1
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   28  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   28  36 1
            38   24  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   40  42 1

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