KEGG   DRUG: Estramustine phosphate sodium hydrateHelp
Entry
D06397                      Drug                                   

Name
Estramustine phosphate sodium hydrate (JAN);
Estramustine phosphate sodium monohydrate;
Estracyt (TN)
Formula
C23H30Cl2NO6P. 2Na. H2O
Exact mass
581.1089
Mol weight
582.362
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Antineoplastic
 DG01677  Alkylating agent
  DG01678  Nitrogen mustard analogue
Remark
Therapeutic category: 
ATC code: 
Chemical group: 
Efficacy
Antineoplastic, Alkylating agent
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
Drug interaction
Structure map
Antineoplastics - alkylating agents
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)
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
   5alpha-reductase 2
    Estramustine
     D06397  Estramustine phosphate sodium hydrate (JAN)
 Others
  Other
   tubulin beta
    Estramustine
     D06397  Estramustine phosphate sodium hydrate (JAN)
Antineoplastics [br08340.html]
 D06397
BRITE hierarchy
Other DBs
PubChem: 
DrugBank: 
LigandBox: 
KCF data Show

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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