KEGG   DRUG: Fadrozole hydrochloride
Entry
D02451                      Drug                                   
Name
Fadrozole hydrochloride (USAN)
Formula
C14H13N3. HCl
Exact mass
259.0876
Mol weight
259.73
Structure
Simcomp
Class
Antineoplastic
 DG01596  Aromatase inhibitor
Remark
Chemical structure group: DG01292
Efficacy
Antineoplastic, Estrogen biosynthesis inhibitor
Comment
Aromatase inhibitor
Target
CYP19A1 (ARO) [HSA:1588] [KO:K07434]
  Pathway
hsa00140  Steroid hormone biosynthesis
Structure map
map07043  Antineoplastics - hormones
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01596  Aromatase inhibitor
   DG01292  Fadrozole
    D02451  Fadrozole hydrochloride
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Cytochrome P450
    CYP19A1 (ARO)
     D02451  Fadrozole hydrochloride (USAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01596  Aromatase inhibitor
   DG01292  Fadrozole
Other DBs
CAS: 102676-31-3
PubChem: 7849508
ChEBI: 31589
LigandBox: D02451
NIKKAJI: J367.752D
LinkDB
KCF data

ATOM        18
            1   C8y C    16.8400  -13.3714
            2   C8x C    16.1410  -12.1599
            3   C8x C    14.7430  -12.1599
            4   C8y C    14.0440  -13.3714
            5   C8x C    14.7430  -14.5831
            6   C8x C    16.1410  -14.5831
            7   N4y N    18.9370  -12.1599
            8   C1y C    18.2380  -13.3714
            9   C1x C    18.9370  -14.5831
            10  C1x C    20.3350  -14.5831
            11  C1x C    21.0340  -13.3714
            12  C8y C    20.3350  -12.1599
            13  C8x C    20.8010  -10.8085
            14  N5x N    19.6360  -10.0163
            15  C8x C    18.5176  -10.8085
            16  C3b C    12.6461  -13.3714
            17  N3a N    11.2481  -13.3714
            18  X   Cl   22.7582  -13.0918
BOND        19
            1     3   4 1
            2     4   5 2
            3     7   8 1
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    11  12 1
            8    12   7 1
            9     5   6 1
            10    6   1 2
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15   7 1
            15    8   1 1
            16    4  16 1
            17    1   2 1
            18   16  17 3
            19    2   3 2

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KEGG   DRUG: Fadrozole hydrochloride hydrate
Entry
D03778                      Drug                                   
Name
Fadrozole hydrochloride hydrate (JAN);
Afema (TN)
Formula
(C14H13N3. HCl)2. H2O
Exact mass
536.1858
Mol weight
537.48
Structure
Class
Antineoplastic
 DG01596  Aromatase inhibitor
Remark
Chemical structure group: DG01292
Efficacy
Antineoplastic, Estrogen biosynthesis inhibitor
Comment
Aromatase inhibitor
Target
CYP19A1 (ARO) [HSA:1588] [KO:K07434]
  Pathway
hsa00140  Steroid hormone biosynthesis
Interaction
Structure map
map07043  Antineoplastics - hormones
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01596  Aromatase inhibitor
   DG01292  Fadrozole
    D03778  Fadrozole hydrochloride hydrate
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Cytochrome P450
    CYP19A1 (ARO)
     D03778  Fadrozole hydrochloride hydrate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01596  Aromatase inhibitor
   DG01292  Fadrozole
Other DBs
PubChem: 17397867
LigandBox: D03778
LinkDB
KCF data

ATOM        37
            1   C1x C    31.2131  -17.9636
            2   C1x C    32.6125  -17.9636
            3   C1x C    33.3122  -16.7517
            4   C1y C    30.5134  -16.7517
            5   N4y N    31.2131  -15.5399
            6   C8y C    32.6159  -15.5439
            7   C8x C    33.0532  -14.2110
            8   N5x N    31.9206  -13.3834
            9   C8x C    30.7834  -14.2046
            10  C8y C    29.1160  -16.7552
            11  C8x C    28.4163  -15.5434
            12  C8x C    27.0169  -15.5433
            13  C8y C    26.3172  -16.7552
            14  C8x C    27.0169  -17.9672
            15  C8x C    28.4163  -17.9672
            16  C3b C    24.9178  -16.7552
            17  N3a N    23.5164  -16.7479
            18  X   Cl   35.8849  -15.8362
            19  O0  O    40.2032  -15.7656
            20  C1x C    31.2131  -17.9636
            21  C1y C    30.5134  -16.7517
            22  N4y N    31.2131  -15.5399
            23  C8y C    32.6159  -15.5439
            24  C8x C    33.0532  -14.2110
            25  N5x N    31.9206  -13.3834
            26  C8x C    30.7834  -14.2046
            27  C1x C    33.3122  -16.7517
            28  C1x C    32.6125  -17.9636
            29  C8y C    29.1160  -16.7552
            30  C8x C    28.4163  -15.5434
            31  C8x C    27.0169  -15.5433
            32  C8y C    26.3172  -16.7552
            33  C8x C    27.0169  -17.9672
            34  C8x C    28.4163  -17.9672
            35  C3b C    24.9178  -16.7552
            36  N3a N    23.5164  -16.7479
            37  X   Cl   35.8849  -15.8362
BOND        38
            1     2   3 1
            2    16  17 3
            3     5   6 1
            4     6   7 2
            5     7   8 1
            6     8   9 2
            7     9   5 1
            8     3   6 1
            9     5   4 1
            10    4   1 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  10 1
            17    4  10 1
            18    1   2 1
            19   13  16 1
            20   28  27 1
            21   35  36 3
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  22 1
            27   27  23 1
            28   22  21 1
            29   21  20 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  29 1
            36   21  29 1
            37   20  28 1
            38   32  35 1
BRACKET     1    22.7500  -18.6900   22.7500  -12.5300
            1    37.3800  -12.5300   37.3800  -18.6900
            1  2
 ORIGINAL  1    1   4   5   6   7   8   9   3   2  10  11  12  13  14  15  16
            1   17  18
 REPEAT    1   20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35
            1   36  37

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KEGG   DRUG: Fadrozole
Entry
D07940                      Drug                                   
Name
Fadrozole (INN)
Formula
C14H13N3
Exact mass
223.1109
Mol weight
223.27
Structure
Simcomp
Class
Antineoplastic
 DG01596  Aromatase inhibitor
Remark
Chemical structure group: DG01292
Efficacy
Antineoplastic, Estrogen biosynthesis inhibitor
Comment
Aromatase inhibitor
Target
CYP19A1 (ARO) [HSA:1588] [KO:K07434]
  Pathway
hsa00140  Steroid hormone biosynthesis
Structure map
map07043  Antineoplastics - hormones
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01596  Aromatase inhibitor
   DG01292  Fadrozole
    D07940  Fadrozole
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Cytochrome P450
    CYP19A1 (ARO)
     D07940  Fadrozole (INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01596  Aromatase inhibitor
   DG01292  Fadrozole
Other DBs
CAS: 102676-47-1
PubChem: 96024635
LigandBox: D07940
LinkDB
KCF data

ATOM        17
            1   C8y C    24.0100  -19.0400
            2   C8x C    23.3100  -17.8500
            3   C8x C    21.9100  -17.8500
            4   C8y C    21.2100  -19.0400
            5   C8x C    21.9100  -20.2300
            6   C8x C    23.3100  -20.2300
            7   N4y N    26.1100  -17.8500
            8   C1y C    25.4100  -19.0400
            9   C1x C    26.1100  -20.2300
            10  C1x C    27.5100  -20.2300
            11  C1x C    28.1400  -19.0400
            12  C8y C    27.5100  -17.8500
            13  C8x C    27.9300  -16.4500
            14  N5x N    26.8100  -15.6800
            15  C8x C    25.6900  -16.4500
            16  C3b C    19.8100  -19.0400
            17  N3a N    18.4100  -19.0400
BOND        19
            1     3   4 1
            2     4   5 2
            3     7   8 1
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    11  12 1
            8    12   7 1
            9     5   6 1
            10    6   1 2
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15   7 1
            15    8   1 1
            16    4  16 1
            17    1   2 1
            18   16  17 3
            19    2   3 2

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