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KEGG   DRUG: Gandotinib
Entry
D10365                      Drug                                   
Name
Gandotinib (USAN/INN)
Formula
C23H25ClFN7O
Exact mass
469.1793
Mol weight
469.94
Structure
Class
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drug (DMARD)
  DG02020  JAK inhibitor
Efficacy
Antineoplastic, Janus kinase (JAK) inhibitor
Target
JAK2 [HSA:3717] [KO:K04447]
  Pathway
hsa04151  PI3K-Akt signaling pathway
hsa04630  JAK-STAT signaling pathway
Interaction
Brite
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    D10365  Gandotinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK2
     D10365  Gandotinib (USAN/INN)
Other DBs
CAS: 1229236-86-5
PubChem: 172232458
ChEBI: 188757
PDB-CCD: QQC[PDBj]
LinkDB
KCF data

ATOM        33
            1   C1x C     8.1900  -14.0700
            2   O2x O     8.1900  -15.4700
            3   C1x C     9.4024  -16.1700
            4   C1x C    10.6149  -15.4700
            5   N1y N    10.6149  -14.0700
            6   C1x C     9.4024  -13.3700
            7   C1b C    11.8460  -13.3590
            8   C8y C    13.0512  -14.0547
            9   C8x C    13.0516  -15.4696
            10  C8y C    14.2643  -16.1693
            11  N5x N    15.4765  -15.4689
            12  N4y N    15.4760  -14.0539
            13  C8y C    14.2634  -13.3543
            14  C8y C    16.5162  -13.1168
            15  C8y C    15.9463  -11.8380
            16  N5x N    14.5540  -11.9848
            17  C1a C    16.6527  -10.6134
            18  C1b C    17.8836  -13.4070
            19  C8y C    18.3237  -14.7574
            20  C8x C    17.3889  -15.7973
            21  C8x C    17.8226  -17.1285
            22  C8y C    19.1923  -17.4184
            23  C8x C    20.1270  -16.3785
            24  C8y C    19.6933  -15.0474
            25  X   Cl   19.6283  -18.7563
            26  X   F    20.6173  -14.0192
            27  N1b N    14.2647  -17.5699
            28  C8y C    13.0639  -18.2637
            29  N5x N    11.8089  -17.7053
            30  N4x N    10.8901  -18.7264
            31  C8y C    11.5772  -19.9158
            32  C8x C    12.9207  -19.6299
            33  C1a C    10.9912  -21.2337
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   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 1
            14    8  13 1
            15   12  14 1
            16   14  15 2
            17   15  16 1
            18   13  16 2
            19   15  17 1
            20   14  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   22  25 1
            29   24  26 1
            30   10  27 1
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 1
            35   31  32 2
            36   28  32 1
            37   31  33 1

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