KEGG   DRUG: Itacitinib adipateHelp
Entry
D10945                      Drug                                   

Name
Itacitinib adipate (USAN)
Formula
C26H23F4N9O. C6H10O4
Exact mass
699.2541
Mol weight
699.6553
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
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
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D10945  Itacitinib adipate (USAN)
BRITE hierarchy
Other DBs
CAS: 1334302-63-4
PubChem: 342581798
ChEMBL: CHEMBL3707409
LinkDB All DBs
KCF data Show

ATOM        50
            1   C8y C    24.2566  -18.4674
            2   C8y C    24.2566  -19.8714
            3   N5x N    23.0633  -20.5733
            4   C8x C    21.7997  -19.8714
            5   N5x N    21.7997  -18.4674
            6   C8y C    23.0633  -17.7655
            7   C8x C    25.5903  -18.0462
            8   C8x C    26.4327  -19.1693
            9   N4x N    25.5903  -20.2925
            10  C8y C    23.0633  -16.3616
            11  C8x C    21.9401  -15.5191
            12  N4y N    22.3613  -14.2556
            13  N5x N    23.7653  -14.2556
            14  C8x C    24.1864  -15.5191
            15  C1z C    21.1680  -13.5537
            16  C1b C    22.0805  -12.5007
            17  C3b C    23.5547  -12.5007
            18  N3a N    24.9586  -12.5007
            19  C1x C    19.8157  -13.1914
            20  N1y N    19.4534  -14.5437
            21  C1x C    20.8057  -14.9060
            22  C1y C    18.2391  -15.2446
            23  C1x C    17.0571  -14.5621
            24  C1x C    15.8445  -15.2620
            25  N1y N    15.8444  -16.6621
            26  C1x C    17.0265  -17.3447
            27  C1x C    18.2390  -16.6447
            28  C5a C    14.6148  -17.3722
            29  C8y C    13.4091  -16.6761
            30  O5a O    14.6150  -18.7604
            31  C8y C    13.4087  -15.2608
            32  C8y C    12.1960  -14.5611
            33  N5x N    10.9838  -15.2614
            34  C8x C    10.9841  -16.6767
            35  C8x C    12.1967  -17.3764
            36  X   F    14.6447  -14.5464
            37  C1d C    12.1957  -13.1605
            38  X   F    10.7957  -13.1605
            39  X   F    13.5958  -13.1605
            40  X   F    12.1957  -11.7604
            41  C1b C    34.0642  -15.8213
            42  C1b C    35.2863  -16.5298
            43  C1b C    32.8356  -16.5298
            44  C6a C    36.5085  -15.8213
            45  C1b C    31.6135  -15.8213
            46  O6a O    37.7307  -16.5298
            47  O6a O    36.5719  -14.5456
            48  C6a C    30.3849  -16.5298
            49  O6a O    29.1627  -15.8147
            50  O6a O    30.3914  -17.9404
BOND        54
            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
            46   41  42 1
            47   41  43 1
            48   42  44 1
            49   43  45 1
            50   44  46 1
            51   44  47 2
            52   45  48 1
            53   48  49 1
            54   48  50 2

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