KEGG   DRUG: Estramustine phosphate sodium hydrate
Entry
D06397                      Drug                                   

Name
Estramustine phosphate sodium hydrate (JAN);
Estramustine phosphate sodium monohydrate;
Estracyt (TN);
Emcyt (TN)
Product
Formula
C23H30Cl2NO6P. 2Na. H2O
Exact mass
581.1089
Mol weight
582.362
Structure
Simcomp
Class
Antineoplastic
 DG01677  Alkylating agent
  DG01678  Nitrogen mustard analog
Remark
Therapeutic category: 4219
ATC code: L01XX11
Chemical structure group: DG00724
Product (DG00724): D06397<JP/US>
Efficacy
Antineoplastic, Alkylating agent
  Disease
Carcinoma of the prostate [DS:H00024]
Comment
Active form of prodrug: Estramustine [DR:D04066]
Target
TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
SRD5A2 [HSA:6716] [KO:K12344]
Interaction
Structure map
map07040  Antineoplastics - alkylating agents
map07043  Antineoplastics - hormones
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX11 Estramustine
      D06397  Estramustine phosphate sodium hydrate (JAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antiestrogens/Modifiers
   Estramustine
    D06397  Estramustine phosphate sodium hydrate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   421  Alkylating agents
    4219  Others
     D06397  Estramustine phosphate sodium hydrate (JAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    SRD5A2
     D06397  Estramustine phosphate sodium hydrate (JAN) <JP/US>
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D06397  Estramustine phosphate sodium hydrate (JAN) <JP/US>
Prodrugs [br08324.html]
 DG00724
Other DBs
PubChem: 47208054
DrugBank: DB01196
LigandBox: D06397
LinkDB
KCF data

ATOM        36
            1   O0  O    35.9787  -22.9592
            2   C8x C    27.9140  -21.1311
            3   C8y C    27.9140  -22.5072
            4   C8x C    29.1087  -23.1953
            5   C8x C    29.1087  -20.4429
            6   C8y C    30.2963  -21.1311
            7   C8y C    30.2903  -22.5072
            8   C1x C    31.4792  -23.2003
            9   C1x C    32.6741  -22.5173
            10  C1y C    31.4911  -20.4481
            11  C1y C    32.6741  -21.1441
            12  C1x C    32.6966  -18.3991
            13  C1x C    31.4556  -19.0755
            14  C1z C    33.8794  -19.0950
            15  C1y C    33.8629  -20.4633
            16  C1x C    36.2329  -20.4455
            17  C1x C    36.2496  -19.1237
            18  C1y C    35.0728  -18.4252
            19  O2b O    35.0658  -17.0442
            20  C1a C    33.8703  -17.7184
            21  O7a O    26.7225  -23.1960
            22  C7a C    25.5303  -22.5083
            23  N1c N    24.3390  -23.1971
            24  O6a O    25.5296  -21.1322
            25  C1b C    23.1468  -22.5097
            26  C1b C    24.3397  -24.5733
            27  P1b P    35.0588  -15.6681
            28  O1c O    35.0518  -14.2919
            29  O1c O    36.4350  -15.6681 #-
            30  O1c O    33.6826  -15.6681 #-
            31  C1b C    23.1465  -21.1402
            32  X   Cl   21.9516  -20.4504
            33  C1b C    25.5662  -25.2807
            34  X   Cl   25.5667  -26.6699
            35  Z   Na   31.3196  -15.7098 #+
            36  Z   Na   38.2769  -15.7098 #+
BOND        36
            1    18  14 1
            2    15  16 1
            3     7   8 1
            4    18  19 1 #Up
            5     8   9 1
            6    14  20 1 #Up
            7     9  11 1
            8     3  21 1
            9    10   6 1
            10   21  22 1
            11    3   4 1
            12   22  23 1
            13    4   7 2
            14   22  24 2
            15    6   5 2
            16   23  25 1
            17    5   2 1
            18   10  11 1
            19   11  15 1
            20   23  26 1
            21   14  12 1
            22   12  13 1
            23   19  27 1
            24   13  10 1
            25   27  28 2
            26   27  29 1
            27   27  30 1
            28    2   3 2
            29    6   7 1
            30   14  15 1
            31   16  17 1
            32   17  18 1
            33   25  31 1
            34   31  32 1
            35   26  33 1
            36   33  34 1

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