KEGG   DRUG: Umbralisib tosylate
Entry
D11323                      Drug                                   
Name
Umbralisib tosylate (USAN);
Ukoniq (TN)
Formula
C31H24F3N5O3. C7H8O3S
Exact mass
743.2025
Mol weight
743.75
Structure
Simcomp
Class
Antineoplastic
 DG03139  PI3K inhibitor
Remark
ATC code: L01EX25
Chemical structure group: DG02988
Efficacy
Antineoplastic
  Disease
Follicular lymphoma [DS:H01613]
Comment
Treatment of cancer and B-cell related disorders
Target
PIK3CD [HSA:5293] [KO:K00922]
CSNK1E [HSA:1454] [KO:K08960]
  Pathway
hsa00562  Inositol phosphate metabolism
hsa04062  Chemokine signaling pathway
hsa04068  FoxO signaling pathway
hsa04070  Phosphatidylinositol signaling system
hsa04151  PI3K-Akt signaling pathway
hsa04310  Wnt signaling pathway
hsa04340  Hedgehog signaling pathway
hsa04662  B cell receptor signaling pathway
hsa05200  Pathways in cancer
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EX Other protein kinase inhibitors
     L01EX25 Umbralisib
      D11323  Umbralisib tosylate (USAN)
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Phosphatidylinositol-3-Kinase (PI3K) Inhibitors
    Umbralisib
     D11323  Umbralisib tosylate (USAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG03139  PI3K inhibitor
   DG02988  Umbralisib
    D11323  Umbralisib tosylate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   CK1 group
    CSNK1E
     D11323  Umbralisib tosylate (USAN)
 Enzymes
  Transferases (EC2)
   Phosphotransferase
    PIK3CD
     D11323  Umbralisib tosylate (USAN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11323
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11323
Drug groups [BR:br08330]
 Antineoplastic
  DG03139  PI3K inhibitor
   DG02988  Umbralisib
Other DBs
CAS: 1532533-72-4
PubChem: 384585301
LinkDB
KCF data

ATOM        53
            1   C8x C    12.6046  -15.1955
            2   N5x N    12.6046  -16.5960
            3   C8y C    13.7950  -17.2963
            4   C8y C    15.0555  -16.5960
            5   C8y C    15.0555  -15.1955
            6   N5x N    13.7950  -14.4953
            7   C8y C    16.3859  -17.0162
            8   N5x N    17.1562  -15.8958
            9   N4y N    16.3859  -14.7754
            10  C8y C    16.8061  -18.3467
            11  C8x C    15.8958  -19.3970
            12  C8x C    16.3159  -20.7275
            13  C8y C    17.6464  -21.0076
            14  C8y C    18.6268  -19.9572
            15  C8x C    18.1366  -18.6268
            16  O2a O    18.1366  -22.3381
            17  C1c C    19.4671  -22.6182
            18  C1a C    20.3774  -21.5678
            19  C1a C    19.8872  -23.9487
            20  X   F    20.0273  -20.3074
            21  C1c C    16.8061  -13.4449
            22  C8y C    18.2066  -13.1648
            23  C1a C    15.8958  -12.3945
            24  O2x O    19.1169  -14.2152
            25  C8y C    20.5174  -13.9351
            26  C8y C    20.9376  -12.6046
            27  C8y C    19.9572  -11.5542
            28  C8y C    18.6268  -11.8343
            29  N1a N    13.7950  -18.6968
            30  C8y C    17.7164  -10.7839
            31  C8x C    18.1366   -9.4534
            32  C8x C    17.2263   -8.4031
            33  C8x C    15.8257   -8.6832
            34  C8y C    15.4056  -10.0136
            35  C8x C    16.3159  -11.0640
            36  X   F    14.0751  -10.3638
            37  O5x O    20.3774  -10.2237
            38  C8x C    21.4278  -14.9854
            39  C8x C    22.8283  -14.7053
            40  C8y C    23.2484  -13.3749
            41  C8x C    22.3381  -12.3245
            42  X   F    24.6489  -13.0247
            43  C8x C    24.9900  -20.4400
            44  C8x C    24.9900  -21.8400
            45  C8y C    26.2024  -22.5400
            46  C8x C    27.4149  -21.8400
            47  C8x C    27.4149  -20.4400
            48  C8y C    26.2024  -19.7400
            49  C1a C    26.2024  -23.9398
            50  S4a S    26.2024  -18.3402
            51  O1d O    26.2024  -16.9402
            52  O1d O    24.8024  -18.3402
            53  O1d O    27.6024  -18.3402
BOND        58
            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 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   14  20 1
            23   21   9 1 #Up
            24   21  22 1
            25   21  23 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   22  28 2
            32    3  29 1
            33   28  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1
            40   34  36 1
            41   27  37 2
            42   25  38 2
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   26  41 2
            47   40  42 1
            48   43  44 2
            49   44  45 1
            50   45  46 2
            51   46  47 1
            52   47  48 2
            53   43  48 1
            54   45  49 1
            55   48  50 1
            56   50  51 1
            57   50  52 2
            58   50  53 2

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