KEGG   DRUG: Estramustine phosphate sodiumHelp
Entry
D02398                      Drug                                   

Name
Estramustine phosphate sodium (USAN);
Emcyt (TN)
Product
Formula
C23H30Cl2NO6P. 2Na
Exact mass
563.0983
Mol weight
564.3467
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Antineoplastic
 DG01677  Alkylating agent
  DG01678  Nitrogen mustard analogue
Remark
Same as: 
ATC code: 
Chemical group: 
Activity
Antineoplastic, Alkylating agent
Comment
Indication: metastatic and/or progressive Carcinoma of the prostate
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
      D02398  Estramustine phosphate sodium (USAN)
USP drug classification [BR:br08302]
 Antineoplastics
  Antiestrogens/Modifiers
   Estramustine
    D02398  Estramustine phosphate sodium (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases
   5alpha-reductase 2
    Estramustine
     D02398  Estramustine phosphate sodium (USAN)
 Others
  Other
   beta-tubulin
    Estramustine
     D02398  Estramustine phosphate sodium (USAN)
Antineoplastics [br08340.html]
 D02398
BRITE hierarchy
Other DBs
CAS: 
52205-73-9
PubChem: 
ChEBI: 
ChEMBL: 
DrugBank: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        35
            1   C8x C    27.9139  -21.1310
            2   C8y C    27.9139  -22.5071
            3   C8x C    29.1085  -23.1952
            4   C8x C    29.1085  -20.4428
            5   C8y C    30.2962  -21.1310
            6   C8y C    30.2902  -22.5071
            7   C1x C    31.4791  -23.2002
            8   C1x C    32.6739  -22.5172
            9   C1y C    31.4910  -20.4480
            10  C1y C    32.6739  -21.1440
            11  C1x C    32.6964  -18.3990
            12  C1x C    31.4555  -19.0754
            13  C1z C    33.8794  -19.0949
            14  C1y C    33.8629  -20.4632
            15  C1x C    36.2329  -20.4454
            16  C1x C    36.2496  -19.1236
            17  C1y C    35.0727  -18.4251
            18  O2b O    35.0657  -17.0442
            19  C1a C    33.8703  -17.7183
            20  O7a O    26.7223  -23.1959
            21  C7a C    25.5302  -22.5082
            22  N1c N    24.3388  -23.1970
            23  O6a O    25.5295  -21.1321
            24  C1b C    23.1467  -22.5096
            25  C1b C    24.3395  -24.5732
            26  P1b P    35.0587  -15.6680
            27  O1c O    35.0517  -14.2919
            28  O1c O    36.4350  -15.6680 #-
            29  O1c O    33.6826  -15.6680 #-
            30  C1b C    23.1464  -21.1402
            31  X   Cl   21.9516  -20.4505
            32  C1b C    25.5662  -25.2807
            33  X   Cl   25.5667  -26.6699
            34  Z   Na   31.3195  -15.7097 #+
            35  Z   Na   38.2768  -15.7097 #+
BOND        36
            1    17  13 1
            2    14  15 1
            3     6   7 1
            4    17  18 1 #Up
            5     7   8 1
            6    13  19 1 #Up
            7     8  10 1
            8     2  20 1
            9     9   5 1
            10   20  21 1
            11    2   3 1
            12   21  22 1
            13    3   6 2
            14   21  23 2
            15    5   4 2
            16   22  24 1
            17    4   1 1
            18    9  10 1
            19   10  14 1
            20   22  25 1
            21   13  11 1
            22   11  12 1
            23   18  26 1
            24   12   9 1
            25   26  27 2
            26   26  28 1
            27   26  29 1
            28    1   2 2
            29    5   6 1
            30   13  14 1
            31   15  16 1
            32   16  17 1
            33   24  30 1
            34   30  31 1
            35   25  32 1
            36   32  33 1

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