KEGG   DRUG: Berotralstat hydrochloride
Entry
D11674                      Drug                                   

Name
Berotralstat hydrochloride (JAN/USAN);
Orladeyo (TN)
Product
Formula
C30H26F4N6O. 2HCl
Exact mass
634.1638
Mol weight
635.4825
Structure
Remark
Therapeutic category: 4490
Chemical structure group: DG03079
Product (DG03079): D11674<JP/US>
Efficacy
Antiangioedema, Plasma kallikrein inhibitor
  Disease
Hereditary angioedema [DS:H01006]
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
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  44  Allergic agents
   449  Miscellaneous
    4490  Miscellaneous
     D11674  Berotralstat hydrochloride (JAN/USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Serine peptidases
    KLKB1
     D11674  Berotralstat hydrochloride (JAN/USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11674
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D11674
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11674
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11674
 Drug transporters
  D11674
Other DBs
CAS: 1809010-52-3
PubChem: 405226541
KCF data

ATOM        43
            1   C8x C    14.2450  -16.3398
            2   C8y C    13.4071  -17.4571
            3   N5x N    14.1752  -18.5744
            4   N4y N    15.5717  -18.2252
            5   C8y C    15.5717  -16.8286
            6   C5a C    16.7588  -16.1304
            7   N1b N    17.9459  -16.8286
            8   O5a O    16.7588  -14.7338
            9   C8y C    19.1330  -16.1304
            10  C8x C    20.3899  -16.8286
            11  C8y C    21.6468  -16.1304
            12  C8x C    21.6468  -14.7338
            13  C8x C    20.4597  -14.0355
            14  C8y C    19.1330  -14.7338
            15  X   F    17.9459  -14.0355
            16  C1c C    22.8339  -16.8286
            17  C8y C    24.0210  -16.1304
            18  C8x C    25.2081  -16.8286
            19  C8x C    26.4650  -16.1304
            20  C8x C    26.4650  -14.7338
            21  C8y C    25.2779  -14.0355
            22  C8x C    24.0210  -14.7338
            23  C3b C    25.2779  -12.6389
            24  N3a N    25.2779  -11.2424
            25  N1b N    22.8339  -18.2252
            26  C1b C    24.0210  -18.9235
            27  C8y C    16.7588  -18.9235
            28  C8x C    16.7588  -20.3201
            29  C8x C    18.0157  -21.0882
            30  C8x C    19.2028  -20.3201
            31  C8y C    19.2028  -18.9235
            32  C8x C    18.0157  -18.2252
            33  C1b C    20.4597  -18.2252
            34  N1a N    21.6468  -18.9235
            35  C1y C    25.2081  -18.2252
            36  C1x C    26.6046  -18.2252
            37  C1x C    25.9063  -17.0381
            38  C1d C    12.0105  -17.4571
            39  X   F    10.6139  -17.4571
            40  X   F    12.0105  -16.0605
            41  X   F    12.0105  -18.8537
            42  X   Cl   22.2600  -21.2800
            43  X   Cl   25.0600  -21.2800
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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