KEGG   DRUG: Berotralstat
Entry
D11673                      Drug                                   

Name
Berotralstat (USAN)
Formula
C30H26F4N6O
Exact mass
562.2104
Mol weight
562.5607
Structure
Remark
Chemical structure group: DG03079
Product (DG03079): D11674<JP/US>
Efficacy
Antiangioedema, Plasma kallikrein inhibitor
Comment
Prevention of angioedema attacks in patients with Hereditary angioedema (HAE)
Target
KLKB1 [HSA:3818] [KO:K01324]
  Pathway
hsa04610  Complement and coagulation cascades
Metabolism
Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
Interaction
CYP inhibition: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Serine peptidases
    KLKB1
     D11673  Berotralstat (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11673
 Drug transporters
  D11673
Other DBs
CAS: 1809010-50-1
PubChem: 405226540
KCF data

ATOM        41
            1   C8x C    16.0300  -17.3600
            2   C8y C    15.1900  -18.4800
            3   N5x N    15.9600  -19.6000
            4   N4y N    17.3600  -19.2500
            5   C8y C    17.3600  -17.8500
            6   C5a C    18.5500  -17.1500
            7   N1b N    19.7400  -17.8500
            8   O5a O    18.5500  -15.7500
            9   C8y C    20.9300  -17.1500
            10  C8x C    22.1200  -17.8500
            11  C8y C    23.3800  -17.1500
            12  C8x C    23.3800  -15.7500
            13  C8x C    22.1900  -15.0500
            14  C8y C    20.9300  -15.7500
            15  X   F    19.7400  -15.0500
            16  C1c C    24.5700  -17.8500
            17  C8y C    25.7600  -17.1500
            18  C8x C    26.9500  -17.8500
            19  C8x C    28.2100  -17.1500
            20  C8x C    28.2100  -15.7500
            21  C8y C    27.0200  -15.0500
            22  C8x C    25.7600  -15.7500
            23  C3b C    27.0200  -13.6500
            24  N3a N    27.0200  -12.2500
            25  N1b N    24.5700  -19.2500
            26  C1b C    25.7600  -19.9500
            27  C8y C    18.5500  -19.9500
            28  C8x C    18.5500  -21.3500
            29  C8x C    19.8100  -22.0500
            30  C8x C    21.0000  -21.3500
            31  C8y C    21.0000  -19.9500
            32  C8x C    19.8100  -19.2500
            33  C1b C    22.1900  -19.2500
            34  N1a N    23.3800  -19.9500
            35  C1y C    26.9500  -19.2500
            36  C1x C    28.3500  -19.2500
            37  C1x C    27.6500  -18.0600
            38  C1d C    13.7900  -18.4800
            39  X   F    12.3900  -18.4800
            40  X   F    13.7900  -17.0800
            41  X   F    13.7900  -19.8800
BOND        45
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     6   7 1
            7     6   5 1
            8     6   8 2
            9     7   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   21  23 1
            26   23  24 3
            27   16  25 1 #Up
            28   25  26 1
            29    4  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   31  33 1
            37   33  34 1
            38   26  35 1
            39   35  36 1
            40   36  37 1
            41   37  35 1
            42    2  38 1
            43   38  39 1
            44   38  40 1
            45   38  41 1

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