KEGG   DRUG: Nezulcitinib
Entry
D12118                      Drug                                   
Name
Nezulcitinib (USAN)
Formula
C30H37N7O2
Exact mass
527.3009
Mol weight
527.66
Structure
Class
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drug (DMARD)
  DG02020  JAK inhibitor
Efficacy
Antiviral, Janus kinase (JAK) inhibitor
Comment
Treatment of SARS-COV-2 infection
Target
JAK1 [HSA:3716] [KO:K11217]
JAK2 [HSA:3717] [KO:K04447]
JAK3 [HSA:3718] [KO:K11218]
TYK2 [HSA:7297] [KO:K11219]
  Pathway
hsa04630  JAK-STAT signaling pathway
hsa04658  Th1 and Th2 cell differentiation
hsa05171  Coronavirus disease - COVID-19
Interaction
Brite
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    D12118  Nezulcitinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D12118  Nezulcitinib (USAN)
    JAK2
     D12118  Nezulcitinib (USAN)
    JAK3
     D12118  Nezulcitinib (USAN)
    TYK2
     D12118  Nezulcitinib (USAN)
Other DBs
CAS: 2412496-23-0
PubChem: 497620531
LinkDB
KCF data

ATOM        39
            1   C8y C    21.8175  -13.4224
            2   C8y C    21.8175  -14.8207
            3   C1x C    23.0284  -15.5198
            4   C1y C    24.2395  -14.8207
            5   N1y N    24.2395  -13.4224
            6   C1x C    23.0284  -12.7232
            7   N5x N    20.4876  -12.9903
            8   C8y C    19.6657  -14.1215
            9   N4x N    20.4876  -15.2527
            10  C8y C    18.2519  -14.1215
            11  N5x N    17.4300  -12.9903
            12  N4x N    16.1001  -13.4224
            13  C8y C    16.1001  -14.8207
            14  C8y C    17.4300  -15.2527
            15  C8x C    15.0610  -15.7563
            16  C8y C    15.3517  -17.1241
            17  C8x C    16.6816  -17.5561
            18  C8x C    17.7207  -16.6205
            19  C8y C    14.3297  -18.0448
            20  C8x C    13.1125  -17.3609
            21  C8x C    11.9101  -18.0746
            22  C8y C    11.8572  -19.4728
            23  C8x C    13.1428  -20.1553
            24  C8y C    14.3452  -19.4415
            25  O1a O    10.6567  -20.1646
            26  C1b C    15.5549  -20.1213
            27  C1a C    16.7300  -19.4245
            28  C1c C    25.4691  -12.7122
            29  C1a C    26.6728  -13.4071
            30  C1a C    25.4688  -11.3250
            31  C5a C    25.4691  -15.5308
            32  O5a O    26.6728  -14.8360
            33  N1y N    25.4688  -16.9180
            34  C1x C    24.4721  -17.9145
            35  C1y C    25.4686  -18.9113
            36  C1x C    26.4653  -17.9148
            37  N1c N    25.4688  -20.3438
            38  C1a C    26.6680  -21.0361
            39  C1a C    24.2462  -21.0500
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   13  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   14  18 2
            22   16  19 1
            23   19  20 2
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   19  24 1
            29   22  25 1
            30   24  26 1
            31   26  27 1
            32    5  28 1
            33   28  29 1
            34   28  30 1
            35    4  31 1 #Down
            36   31  32 2
            37   31  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   33  36 1
            42   35  37 1
            43   37  38 1
            44   37  39 1

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