KEGG   DRUG: Edralbrutinib
Entry
D12383                      Drug                                   
Name
Edralbrutinib (USAN/INN)
Formula
C26H21F2N5O3
Exact mass
489.1612
Mol weight
489.4734
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG02022  BTK inhibitor
Efficacy
Antineoplastic, Autoimmune disease treatment, Bruton's tyrosine kinase inhibitor
Comment
Treatment of B-cell malignancies and autoimmune diseases
Target
BTK [HSA:695] [KO:K07370]
  Pathway
hsa04064  NF-kappa B signaling pathway
hsa04380  Osteoclast differentiation
hsa04611  Platelet activation
hsa04662  B cell receptor signaling pathway
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG02022  BTK inhibitor
    D12383  Edralbrutinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   TEC family
    BTK
     D12383  Edralbrutinib (USAN/INN)
Other DBs
CAS: 1858206-58-2
LinkDB
KCF data

ATOM        36
            1   C1x C    41.5422  -17.6362
            2   N1y N    42.9375  -17.2176
            3   C1x C    42.9375  -15.8223
            4   C1x C    41.6119  -15.3340
            5   C1y C    40.7748  -16.4502
            6   C5a C    44.0537  -17.9153
            7   C3b C    45.2397  -17.2176
            8   O5a O    44.0537  -19.3106
            9   C3b C    46.4955  -16.5200
            10  C1a C    47.6815  -15.8223
            11  N4y N    39.3795  -16.4502
            12  C8y C    38.5423  -15.3340
            13  C8y C    37.2167  -15.8223
            14  C8y C    37.2167  -17.2176
            15  C8x C    38.5423  -17.6362
            16  C8y C    38.8213  -13.9387
            17  N4x N    37.7749  -13.0317
            18  N5x N    36.3796  -13.5201
            19  C8y C    36.1703  -14.9154
            20  O5x O    40.1469  -13.5201
            21  N1a N    34.8447  -15.3340
            22  C8y C    36.1005  -18.0548
            23  C8x C    36.1005  -19.4501
            24  C8x C    34.9145  -20.1478
            25  C8y C    33.6587  -19.4501
            26  C8x C    33.6587  -18.0548
            27  C8x C    34.9145  -17.3572
            28  O2a O    32.4727  -20.1478
            29  C8y C    31.2169  -19.4501
            30  C8y C    31.2169  -18.0548
            31  C8x C    30.0309  -17.3572
            32  C8x C    28.8449  -18.0548
            33  C8x C    28.8449  -19.5199
            34  C8y C    30.0309  -20.1478
            35  X   F    30.0309  -21.5431
            36  X   F    32.4029  -17.3572
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1
            7     6   7 1
            8     6   8 2
            9     7   9 3
            10    9  10 1
            11    5  11 1 #Down
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22   16  20 2
            23   19  21 1
            24   14  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   34  35 1
            40   30  36 1

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