Svoboda | Graniru | BBC Russia | Golosameriki | Facebook
KEGG   DRUG: Itacitinib
Entry
D10944                      Drug                                   
Name
Itacitinib (USAN/INN)
Formula
C26H23F4N9O
Exact mass
553.1962
Mol weight
553.51
Structure
Simcomp
Class
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drug (DMARD)
  DG02020  JAK inhibitor
Remark
ATC code: L04AF05
Chemical structure group: DG02833
Efficacy
Antineoplastic, Janus kinase (JAK) inhibitor
Target
JAK1 [HSA:3716] [KO:K11217]
  Pathway
hsa04151  PI3K-Akt signaling pathway
hsa04630  JAK-STAT signaling pathway
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AF Janus-associated kinase (JAK) inhibitors
     L04AF05 Itacitinib
      D10944  Itacitinib (USAN/INN)
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    DG02833  Itacitinib
     D10944  Itacitinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D10944  Itacitinib (USAN/INN)
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    DG02833  Itacitinib
Other DBs
CAS: 1334298-90-6
PubChem: 342581797
PDB-CCD: S4R[PDBj]
LinkDB
KCF data

ATOM        40
            1   C8y C    23.2059  -17.4169
            2   C8y C    23.2059  -18.8208
            3   N5x N    22.0126  -19.5227
            4   C8x C    20.7491  -18.8208
            5   N5x N    20.7491  -17.4169
            6   C8y C    22.0126  -16.7150
            7   C8x C    24.5396  -16.9957
            8   C8x C    25.3819  -18.1188
            9   N4x N    24.5396  -19.2419
            10  C8y C    22.0126  -15.3111
            11  C8x C    20.8895  -14.4687
            12  N4y N    21.3107  -13.2052
            13  N5x N    22.7146  -13.2052
            14  C8x C    23.1357  -14.4687
            15  C1z C    20.1174  -12.5033
            16  C1b C    21.0299  -11.4504
            17  C3b C    22.5040  -11.4504
            18  N3a N    23.9079  -11.4504
            19  C1x C    18.7651  -12.1410
            20  N1y N    18.4028  -13.4933
            21  C1x C    19.7551  -13.8556
            22  C1y C    17.1886  -14.1942
            23  C1x C    16.0066  -13.5117
            24  C1x C    14.7941  -14.2116
            25  N1y N    14.7940  -15.6116
            26  C1x C    15.9760  -16.2942
            27  C1x C    17.1885  -15.5942
            28  C5a C    13.5644  -16.3217
            29  C8y C    12.3587  -15.6256
            30  O5a O    13.5646  -17.7099
            31  C8y C    12.3583  -14.2104
            32  C8y C    11.1457  -13.5107
            33  N5x N     9.9335  -14.2110
            34  C8x C     9.9338  -15.6262
            35  C8x C    11.1464  -16.3259
            36  X   F    13.5943  -13.4960
            37  C1d C    11.1454  -12.1101
            38  X   F     9.7454  -12.1101
            39  X   F    12.5454  -12.1101
            40  X   F    11.1454  -10.7101
BOND        45
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   15  12 1
            18   15  16 1
            19   16  17 1
            20   17  18 3
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   15  21 1
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   22  27 1
            32   25  28 1
            33   28  29 1
            34   28  30 2
            35   29  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 2
            40   29  35 1
            41   31  36 1
            42   32  37 1
            43   37  38 1
            44   37  39 1
            45   37  40 1

» Japanese version   » Back

DBGET integrated database retrieval system