KEGG   DRUG: Temsirolimus
Entry
D06068                      Drug                                   
Name
Temsirolimus (JAN/USAN/INN);
Torisel (TN)
Product
TORISEL (Wyeth Pharmaceuticals LLC)
  Generic
TEMSIROLIMUS (Accord Healthcare), TEMSIROLIMUS (Fresenius Kabi USA), TEMSIROLIMUS (Almaject), TEMSIROLIMUS (Gland Pharma Limited)
Formula
C56H87NO16
Exact mass
1029.6025
Mol weight
1030.2871
Structure
Simcomp
Class
Antineoplastic
 DG01597  mTOR inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Same as: C15182
Therapeutic category: 4291
ATC code: L01EG01
Product: D06068<JP/US>
Efficacy
Antineoplastic, mTOR inhibitor
  Disease
Renal cell carcinoma [DS:H00021]
Target
MTOR [HSA:2475] [KO:K07203]
  Pathway
hsa04012  ErbB signaling pathway
hsa04150  mTOR signaling pathway
hsa05200  Pathways in cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
map07045  Antineoplastics - protein kinase inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EG Mammalian target of rapamycin (mTOR) kinase inhibitors
     L01EG01 Temsirolimus
      D06068  Temsirolimus (JAN/USAN/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D06068  Temsirolimus (JAN/USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01597  mTOR inhibitor
   D06068  Temsirolimus
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D06068  Temsirolimus
Drug classes [BR:br08332]
 Antineoplastic
  DG01597  mTOR inhibitor
   D06068  Temsirolimus
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   Other
    MTOR
     D06068  Temsirolimus (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D06068
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D06068
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D06068
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D06068
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D06068
Other DBs
CAS: 162635-04-3
PubChem: 47207726
ChEBI: 79699
PDB-CCD: A4I[PDBj]
LigandBox: D06068
NIKKAJI: J1.737.432J
LinkDB
KCF data

ATOM        73
            1   N1y N    25.2563  -25.8222
            2   C1y C    26.4455  -25.1227
            3   C5a C    25.2563  -27.2213
            4   C1x C    23.9971  -25.1227
            5   C7a C    27.6347  -25.8222
            6   C1x C    26.4455  -23.7236
            7   C5a C    23.9971  -27.9209
            8   O5a O    26.4455  -27.9209
            9   C1x C    23.9971  -23.7236
            10  O7a O    28.8239  -25.1227
            11  O6a O    27.6347  -26.9415
            12  C1x C    25.2563  -22.9541
            13  C1z C    23.9971  -29.3199
            14  O5a O    22.8079  -27.1514
            15  C1c C    30.0831  -25.8222
            16  O2x O    25.1863  -30.0194
            17  C1y C    22.7379  -30.0194
            18  O1a O    23.7172  -30.7190
            19  C1c C    31.2724  -25.1227
            20  C1b C    30.0831  -27.2213
            21  C1y C    25.1863  -31.4186
            22  C1x C    22.7379  -31.3486
            23  C1a C    21.5487  -29.2499
            24  C1b C    32.5315  -25.8222
            25  C1a C    31.2724  -23.7236
            26  C5a C    31.2724  -27.9209
            27  C1b C    26.3755  -32.1181
            28  C1x C    23.9971  -32.1181
            29  C1y C    33.7208  -25.1227
            30  C1c C    31.2724  -29.3199
            31  O5a O    32.5315  -27.1514
            32  C1c C    26.3755  -33.5172
            33  C1x C    34.9100  -25.8222
            34  C1x C    33.7208  -23.7236
            35  C2b C    32.5315  -30.0194
            36  C1a C    30.0831  -30.0194
            37  C2c C    27.5647  -34.2167
            38  O2a O    25.1863  -34.2167
            39  C1y C    36.0992  -25.1227
            40  C1x C    34.9100  -23.0240
            41  C2c C    32.5315  -31.3486
            42  C2b C    27.5647  -35.6159
            43  C1a C    28.8239  -33.5172
            44  C1a C    25.1863  -35.6159
            45  C1y C    36.0992  -23.7236
            46  O2a O    37.3584  -25.8222
            47  C1c C    33.7208  -32.0481
            48  C1a C    31.2724  -32.0481
            49  C2b C    28.7540  -36.3154
            50  O7a O    37.3584  -22.9541
            51  C1c C    33.7208  -33.4472
            52  O1a O    34.9100  -31.3486
            53  C2b C    28.7540  -37.7144
            54  C5a C    34.9100  -34.1468
            55  O2a O    32.4616  -34.1468
            56  C2b C    30.0132  -38.4140
            57  C1c C    34.9100  -35.5459
            58  O5a O    36.0992  -33.4472
            59  C1a C    32.4616  -35.5459
            60  C2b C    31.2024  -37.7144
            61  C1b C    33.7208  -36.2454
            62  C1a C    36.0992  -36.2454
            63  C1c C    32.6015  -37.7144
            64  C1a C    32.9513  -39.0436
            65  C7a C    38.6070  -23.6341
            66  C1d C    39.8135  -22.8965
            67  C1a C    37.3584  -27.2222
            68  O6a O    38.6421  -25.0600
            69  C1b C    41.0531  -23.5713
            70  C1b C    39.7781  -21.4910
            71  C1a C    41.0228  -21.8771
            72  O1a O    42.2151  -22.8609
            73  O1a O    40.9597  -20.7684
BOND        76
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   21  16 1 #Down
            21   17  22 1
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   29  24 1 #Down
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   34  40 1
            40   35  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 1 #Down
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1 #Up
            50   47  51 1
            51   47  52 1 #Up
            52   49  53 2
            53   51  54 1
            54   51  55 1 #Down
            55   53  56 1
            56   54  57 1
            57   54  58 2
            58   55  59 1
            59   56  60 2
            60   57  61 1
            61   57  62 1 #Down
            62   60  63 1
            63   63  64 1 #Down
            64    9  12 1
            65   22  28 1
            66   40  45 1
            67   61  63 1
            68   50  65 1
            69   65  66 1
            70   46  67 1
            71   65  68 2
            72   66  69 1
            73   66  70 1
            74   66  71 1
            75   69  72 1
            76   70  73 1

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