KEGG   DRUG: Estramustine phosphate sodiumHelp
Entry
D02398                      Drug                                   

Name
Estramustine phosphate sodium (USAN);
Emcyt (TN)
Formula
C23H30Cl2NO6P. 2Na
Exact mass
563.0983
Mol weight
564.3467
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01677  Alkylating agent
  DG01678  Nitrogen mustard analog
Remark
Same as: C13031
ATC code: L01XX11
Chemical structure group: DG00724
Product (DG00724): D06397<JP/US>
Efficacy
Antineoplastic, Alkylating agent
  Disease
Prostate cancer [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
Drug 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
      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 (EC1)
   Dehydrogenases
    SRD5A2
     D02398  Estramustine phosphate sodium (USAN)
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D02398  Estramustine phosphate sodium (USAN)
Antineoplastics [br08340.html]
 D02398
Prodrugs [br08324.html]
 D02398
Prodrugs [br08324.html]
 DG00724
BRITE hierarchy
Other DBs
CAS: 52205-73-9
PubChem: 7849457
ChEBI: 31562
ChEMBL: CHEMBL1200721
DrugBank: DB01196
LigandBox: D02398
NIKKAJI: J9.779I
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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