KEGG   DRUG: DagrocoratHelp
Entry
D10617                      Drug                                   

Name
Dagrocorat (USAN/INN)
Formula
C29H29F3N2O2
Exact mass
494.2181
Mol weight
494.548
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Efficacy
Anti-inflammatory, Antirheumatic, Glucocorticoid receptor modulator
Comment
Treatment of rheumatoid arthritis, inflammatory diseases
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)
     D10617  Dagrocorat (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 1044535-52-5
PubChem: 254741578
ChEMBL: CHEMBL3137304
LinkDB All DBs
KCF data Show

ATOM        36
            1   C1x C    14.5670  -18.2788
            2   C1z C    14.5670  -19.6794
            3   C1x C    15.7800  -20.3798
            4   C1y C    16.9931  -19.6794
            5   C1z C    16.9931  -18.2788
            6   C1x C    15.7800  -17.5784
            7   C1x C    18.2060  -20.3798
            8   C1x C    19.4191  -19.6794
            9   C8y C    19.4191  -18.2788
            10  C8y C    18.2060  -17.5784
            11  C8x C    20.6321  -17.5784
            12  C8y C    20.6321  -16.1778
            13  C8x C    19.4191  -15.4774
            14  C8x C    18.2060  -16.1778
            15  C1b C    16.9931  -16.8783
            16  C8y C    15.7801  -16.1780
            17  C8x C    15.7801  -14.7773
            18  C8x C    14.5670  -14.0770
            19  C8x C    13.3540  -14.7773
            20  C8x C    13.3540  -16.1780
            21  C8x C    14.5670  -16.8783
            22  C1d C    13.1663  -19.6794
            23  X   F    11.7656  -19.6794
            24  O1a O    14.5668  -21.2424
            25  C5a C    21.8451  -15.4774
            26  N1b N    21.8451  -14.0768
            27  C8y C    23.0581  -13.3764
            28  C8y C    24.2711  -14.0768
            29  C1a C    24.2711  -15.4774
            30  O5a O    23.0581  -16.1778
            31  N5x N    25.4841  -13.3764
            32  C8x C    25.4841  -11.9758
            33  C8x C    24.2711  -11.2754
            34  C8x C    23.0581  -11.9758
            35  X   F    13.1663  -18.2788
            36  X   F    13.1663  -21.0801
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 2
            17    5  15 1 #Down
            18   15  16 1
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   16  21 2
            25    2  22 1
            26   22  23 1
            27    2  24 1 #Down
            28   12  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   25  30 2
            34   28  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   27  34 2
            39   22  35 1
            40   22  36 1

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