KEGG   DRUG: Vecabrutinib
Entry
D11428                      Drug                                   
Name
Vecabrutinib (USAN/INN)
Formula
C22H24ClF4N7O2
Exact mass
529.1616
Mol weight
529.92
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG02022  BTK inhibitor
Remark
Chemical structure group: DG03023
Efficacy
Antineoplastic, Bruton's tyrosine kinase inhibitor
Target
BTK [HSA:695] [KO:K07370]
  Pathway
hsa04611  Platelet activation
hsa04662  B cell receptor signaling pathway
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG02022  BTK inhibitor
    DG03023  Vecabrutinib
     D11428  Vecabrutinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   TEC family
    BTK
     D11428  Vecabrutinib (USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG02022  BTK inhibitor
    DG03023  Vecabrutinib
Other DBs
CAS: 1510829-06-7
PubChem: 384585405
LinkDB
KCF data

ATOM        36
            1   C8y C    20.9300  -17.6400
            2   N5x N    20.9300  -19.0400
            3   C8x C    19.7400  -19.7400
            4   N5x N    18.4800  -19.0400
            5   C8y C    18.4800  -17.6400
            6   C8y C    19.7400  -16.9400
            7   N1y N    17.2900  -16.9400
            8   C1x C    16.1000  -17.6400
            9   C1y C    14.8400  -16.9400
            10  C1y C    14.8400  -15.5400
            11  C1x C    16.0300  -14.8400
            12  C1x C    17.2900  -15.5400
            13  N1y N    13.6500  -17.6400
            14  C5x C    13.6500  -19.0400
            15  C1y C    12.3900  -19.7400
            16  C1x C    11.2000  -19.0400
            17  C1x C    11.2000  -17.6400
            18  C1x C    12.3900  -16.9400
            19  O5x O    14.8400  -19.7400
            20  N1b N    12.3900  -21.1400
            21  C8y C    11.2000  -21.8400
            22  C8x C    11.2000  -23.2400
            23  C8y C     9.9400  -23.9400
            24  C8x C     8.7500  -23.2400
            25  C8y C     8.7500  -21.8400
            26  C8x C     9.9400  -21.1400
            27  X   Cl    7.5600  -21.1400
            28  C1d C     9.9400  -25.3400
            29  X   F     8.5400  -25.3400
            30  X   F    11.3400  -25.3400
            31  X   F     9.9400  -26.7400
            32  X   F    19.7400  -15.5400
            33  N1a N    22.1200  -16.9400
            34  C5a C    13.6500  -14.8400
            35  N1a N    12.4600  -15.5400
            36  O5a O    13.6500  -13.4400
BOND        39
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    9  13 1 #Down
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   14  19 2
            22   15  20 1 #Down
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   25  27 1
            31   23  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
            35    6  32 1
            36    1  33 1
            37   10  34 1 #Up
            38   34  35 1
            39   34  36 2

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