KEGG   DRUG: Halopredone acetate
Entry
D01743                      Drug                                   

Name
Halopredone acetate (JAN/USAN);
Haloart (TN)
Formula
C25H29BrF2O7
Exact mass
558.1065
Mol weight
559.3944
Structure
Simcomp
Remark
Chemical structure group: DG01376
Efficacy
Anti-inflammatory (topical), Glucocorticoid receptor partial agonist
Comment
Adrenal cortex hormone
Target
NR3C1 (GR) [HSA:2908] [KO:K05771]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   3-Ketosteroid receptor
    NR3C1 (GR)
     D01743  Halopredone acetate (JAN/USAN)
Other DBs
CAS: 57781-14-3
PubChem: 7848806
ChEBI: 31665
ChEMBL: CHEMBL2106520
LigandBox: D01743
NIKKAJI: J11.144I
LinkDB
KCF data

ATOM        35
            1   C2y C    24.0100  -21.9800
            2   C5x C    24.0100  -23.2400
            3   C2x C    25.2000  -23.9400
            4   C2y C    26.3900  -23.2400
            5   C1z C    26.3900  -21.9800
            6   C2x C    25.2000  -21.2800
            7   C1y C    27.5100  -23.9400
            8   C1x C    28.7000  -23.2400
            9   C1y C    28.7000  -21.9800
            10  C1z C    27.5100  -21.2800
            11  C1y C    29.9600  -21.2800
            12  C1z C    29.9600  -19.8800
            13  C1x C    28.7000  -19.1100
            14  C1y C    27.5100  -19.8800
            15  X   Br   22.8200  -21.2800
            16  O5x O    22.8200  -23.9400
            17  C1a C    26.3900  -20.5800
            18  O1a O    26.3900  -19.1100
            19  C1a C    29.9600  -18.5500
            20  X   F    27.5100  -25.3400
            21  X   F    27.5100  -22.5400
            22  C1x C    32.3400  -21.2800
            23  C1x C    32.3400  -19.8800
            24  C1z C    31.1500  -19.1800
            25  C5a C    31.1500  -17.6400
            26  O7a O    32.3400  -18.4800
            27  O5a O    32.3400  -17.0800
            28  C1b C    29.9600  -17.0100
            29  O7a O    28.7700  -17.6400
            30  C7a C    27.5800  -16.9400
            31  C1a C    26.3900  -17.6400
            32  O6a O    27.5800  -15.5400
            33  C7a C    33.5300  -19.1800
            34  C1a C    34.7200  -18.4800
            35  O6a O    33.5300  -20.5800
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    1  15 1
            18    2  16 2
            19    5  17 1 #Up
            20   14  18 1 #Up
            21   12  19 1 #Up
            22    7  20 1 #Up
            23   10  21 1 #Down
            24   11  22 1
            25   22  23 1
            26   23  24 1
            27   12  24 1
            28   24  25 1 #Up
            29   24  26 1 #Down
            30   25  27 2
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
            36   26  33 1
            37   33  34 1
            38   33  35 2

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