KEGG   DRUG: Batefenterol succinateHelp
Entry
D10546                      Drug                                   

Name
Batefenterol succinate (USAN)
Formula
C40H42ClN5O7. C4H6O4
Exact mass
857.3039
Mol weight
858.3318
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01627
Efficacy
Bronchodilator, beta2-Adrenergic receptor agonist, Muscarinic acetylcholine receptor antagonist
Comment
Treatment of COPD
Target
CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
ADRB2 [HSA:154] [KO:K04142]
  Pathway
hsa04020  Calcium signaling pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Acetylcholine (muscarinic)
    CHRM
     D10546  Batefenterol succinate (USAN)
   Adrenaline
    ADRB2
     D10546  Batefenterol succinate (USAN)
BRITE hierarchy
Other DBs
CAS: 945905-37-3
PubChem: 254741508
ChEMBL: CHEMBL3039512
KCF data Show

ATOM        61
            1   C8x C    35.4900  -16.0300
            2   C8x C    35.4900  -17.4300
            3   C8x C    34.3000  -18.1300
            4   C8x C    33.0400  -17.4300
            5   C8y C    33.0400  -16.0300
            6   C8y C    34.3000  -15.3300
            7   C8y C    34.3000  -13.9300
            8   C8x C    33.1100  -13.2300
            9   C8x C    33.1100  -11.8300
            10  C8x C    34.3000  -11.1300
            11  C8x C    35.4900  -11.8300
            12  C8x C    35.4900  -13.2300
            13  N1b N    31.8500  -15.3300
            14  C7a C    30.6600  -16.0300
            15  O7a O    29.4700  -15.3300
            16  O6a O    30.6600  -17.4300
            17  C1y C    28.2800  -16.0300
            18  C1x C    28.2800  -17.4300
            19  C1x C    27.0200  -18.1300
            20  N1y N    25.8300  -17.4300
            21  C1x C    25.8300  -16.0300
            22  C1x C    27.0200  -15.3300
            23  C1b C    24.6400  -18.1300
            24  C1b C    23.4500  -17.4300
            25  C5a C    22.2600  -18.1300
            26  N1b N    21.0700  -17.4300
            27  C8y C    19.8100  -18.1300
            28  O5a O    22.2600  -19.5300
            29  C8y C    19.8100  -19.5300
            30  C8x C    18.5500  -20.2300
            31  C8y C    17.3600  -19.5300
            32  C8y C    17.3600  -18.1300
            33  C8x C    18.5500  -17.4300
            34  X   Cl   21.0700  -20.2300
            35  O2a O    16.1700  -17.4300
            36  C1a C    14.9800  -18.1300
            37  C1b C    16.1700  -20.2300
            38  N1b N    14.9800  -19.5300
            39  C1b C    13.7900  -20.2300
            40  C1c C    12.6000  -19.5300
            41  C8y C    11.4100  -20.2300
            42  O1a O    12.6000  -18.1300
            43  C8x C    11.4100  -21.6300
            44  C8x C    10.1500  -22.3300
            45  C8y C     8.9600  -21.6300
            46  C8y C     8.9600  -20.1600
            47  C8y C    10.2200  -19.5300
            48  O1a O     7.7000  -22.2600
            49  N4x N     7.7700  -19.3900
            50  C8y C     7.7700  -17.9900
            51  C8x C     9.0300  -17.3600
            52  C8x C    10.2200  -18.1300
            53  O5x O     6.5800  -17.2900
            54  C6a C    30.2400  -21.0700
            55  C1b C    31.4524  -21.7700
            56  O6a O    29.0276  -21.7700
            57  O6a O    30.2400  -19.6700
            58  C1b C    32.6479  -21.0796
            59  C6a C    33.8353  -21.7651
            60  O6a O    35.0265  -21.0771
            61  O6a O    33.8355  -23.1698
BOND        65
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   25  28 2
            31   27  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   27  33 1
            37   29  34 1
            38   32  35 1
            39   35  36 1
            40   31  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   40  42 1 #Up
            46   41  43 2
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   41  47 1
            52   45  48 1
            53   46  49 1
            54   49  50 1
            55   50  51 1
            56   51  52 2
            57   47  52 1
            58   50  53 2
            59   54  55 1
            60   54  56 1
            61   54  57 2
            62   55  58 1
            63   58  59 1
            64   59  60 1
            65   59  61 2

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