KEGG   DRUG: Orelabrutinib
Entry
D12160                      Drug                                   
Name
Orelabrutinib (USAN/INN)
Formula
C26H25N3O3
Exact mass
427.1896
Mol weight
427.49
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG02022  BTK inhibitor
Remark
ATC code: L01EL04
Efficacy
Antineoplastic, Bruton's tyrosine kinase inhibitor
Target
BTK [HSA:695] [KO:K07370]
  Pathway
hsa04064  NF-kappa B signaling pathway
hsa04611  Platelet activation
hsa04662  B cell receptor signaling pathway
hsa04664  Fc epsilon RI signaling pathway
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EL Bruton's tyrosine kinase (BTK) inhibitors
     L01EL04 Orelabrutinib
      D12160  Orelabrutinib (USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG02022  BTK inhibitor
    D12160  Orelabrutinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   TEC family
    BTK
     D12160  Orelabrutinib (USAN/INN)
Other DBs
CAS: 1655504-04-3
PubChem: 497620573
LinkDB
KCF data

ATOM        32
            1   C8x C    25.7600  -21.7700
            2   C8x C    25.7600  -23.1700
            3   C8x C    24.5700  -23.8700
            4   C8y C    23.3100  -23.1700
            5   C8x C    23.3100  -21.7700
            6   C8x C    24.5700  -21.0700
            7   O2a O    22.1200  -23.8700
            8   C8y C    20.9300  -23.1700
            9   C8x C    19.7400  -23.8700
            10  C8x C    18.4800  -23.1700
            11  C8y C    18.4800  -21.7700
            12  C8x C    19.6700  -21.0700
            13  C8x C    20.9300  -21.7700
            14  C8y C    17.2900  -21.0700
            15  N5x N    16.1000  -21.7700
            16  C8y C    14.8400  -21.0700
            17  C8x C    14.8400  -19.6700
            18  C8x C    16.0300  -18.9700
            19  C8y C    17.2900  -19.6700
            20  C5a C    18.4800  -18.9700
            21  O5a O    19.6700  -19.6700
            22  N1a N    18.4800  -17.5700
            23  C1y C    13.6500  -21.7700
            24  C1x C    13.6500  -23.1700
            25  C1x C    12.3900  -23.8700
            26  N1y N    11.2000  -23.1700
            27  C1x C    11.2000  -21.7700
            28  C1x C    12.3900  -21.0700
            29  C5a C    10.0100  -23.8700
            30  C2b C     8.8200  -23.1700
            31  C2a C     7.6300  -23.8700
            32  O5a O    10.0100  -25.2700
BOND        35
            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     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   19  20 1
            23   20  21 2
            24   20  22 1
            25   16  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   26  29 1
            33   29  30 1
            34   30  31 2
            35   29  32 2

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