KEGG   DRUG: Ivarmacitinib
Entry
D12211                      Drug                                   
Name
Ivarmacitinib (USAN)
Formula
C18H22N8O2S
Exact mass
414.1586
Mol weight
414.49
Structure
Class
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drug (DMARD)
  DG02020  JAK inhibitor
Remark
Chemical structure group: DG03175
Efficacy
Anti-inflammatory disease, Autoimmune disease treatment
Target
JAK1 [HSA:3716] [KO:K11217]
  Pathway
hsa04630  JAK-STAT signaling pathway
hsa04658  Th1 and Th2 cell differentiation
hsa04659  Th17 cell differentiation
Interaction
Brite
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    DG03175  Ivarmacitinib
     D12211  Ivarmacitinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D12211  Ivarmacitinib (USAN)
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    DG03175  Ivarmacitinib
Other DBs
CAS: 1445987-21-2
PubChem: 497620624
LinkDB
KCF data

ATOM        29
            1   C8x C     9.9400  -22.2600
            2   N5x N     9.9400  -20.8600
            3   C8y C    11.1300  -20.1600
            4   C8y C    12.3900  -20.8600
            5   C8y C    12.3900  -22.2600
            6   N5x N    11.1300  -22.9600
            7   C8x C    13.7200  -20.4400
            8   C8x C    14.4900  -21.5600
            9   N4x N    13.7200  -22.6800
            10  N1c N    11.1300  -18.7600
            11  C1a C     9.9400  -18.0600
            12  C1y C    12.3200  -18.0600
            13  C1x C    12.5300  -16.6600
            14  C1y C    13.8600  -16.3800
            15  C1y C    14.5600  -17.5700
            16  C1x C    13.6500  -18.6200
            17  C1x C    14.8400  -15.3300
            18  N1y N    16.1000  -15.8900
            19  C1x C    15.9600  -17.2900
            20  C5a C    17.2900  -15.1900
            21  N1b N    18.4800  -15.8900
            22  O5a O    17.2900  -13.7900
            23  C8y C    19.6700  -15.1900
            24  S2x S    19.6700  -13.7900
            25  N5x N    21.0000  -13.3000
            26  C8y C    21.8400  -14.4900
            27  N5x N    21.0700  -15.6100
            28  O2a O    23.2400  -14.4900
            29  C1a C    23.9351  -13.2747
BOND        33
            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    3  10 1
            12   10  11 1
            13   12  10 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   15  19 1
            23   18  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   23  27 2
            32   26  28 1
            33   28  29 1

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