KEGG   DRUG: Spebrutinib
Entry
D10730                      Drug                                   
Name
Spebrutinib (USAN/INN)
Formula
C22H22FN5O3
Exact mass
423.1707
Mol weight
423.44
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG02022  BTK inhibitor
Remark
Chemical structure group: DG01863
Efficacy
Antineoplastic, Bruton's tyrosine kinase inhibitor
Comment
Treatment of hematological malignancies and autoimmune diseases
Target
BTK [HSA:695] [KO:K07370]
  Pathway
hsa04662  B cell receptor signaling pathway
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG02022  BTK inhibitor
    DG01863  Spebrutinib
     D10730  Spebrutinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   TEC family
    BTK
     D10730  Spebrutinib (USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG02022  BTK inhibitor
    DG01863  Spebrutinib
Other DBs
CAS: 1202757-89-8
PubChem: 254741691
LinkDB
KCF data

ATOM        31
            1   C8x C    14.8630  -18.0192
            2   C8y C    14.8630  -19.4214
            3   C8x C    16.0774  -20.1225
            4   C8x C    17.2918  -19.4214
            5   C8y C    17.2918  -18.0192
            6   C8x C    16.0774  -17.3181
            7   C1b C    12.4343  -19.4214
            8   O2a O    13.6487  -20.1225
            9   O2a O    10.0056  -19.4214
            10  C1b C    11.2199  -20.1225
            11  C1a C     8.7912  -20.1225
            12  N1b N    18.5062  -17.3181
            13  C8y C    18.5062  -15.9158
            14  N5x N    17.2918  -15.2147
            15  N5x N    19.7205  -15.2147
            16  C8y C    19.7205  -13.8125
            17  C8y C    18.5062  -13.1114
            18  C8x C    17.2918  -13.8125
            19  C8x C    22.1493  -15.2147
            20  C8y C    22.1493  -13.8125
            21  N1b N    20.9349  -13.1114
            22  C8x C    23.3636  -15.9158
            23  C8x C    24.5780  -15.2147
            24  C8y C    24.5780  -13.8125
            25  C8x C    23.3636  -13.1114
            26  O5a O    27.0068  -15.2147
            27  C5a C    27.0068  -13.8125
            28  N1b N    25.7924  -13.1114
            29  C2a C    29.4355  -13.8125
            30  C2b C    28.2212  -13.1114
            31  X   F    18.5062  -11.7091
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     7   8 1
            8     2   8 1
            9     9  10 1
            10    7  10 1
            11    9  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   14  18 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   20  25 2
            28   26  27 2
            29   27  28 1
            30   24  28 1
            31   29  30 2
            32   27  30 1
            33   17  31 1

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