KEGG   DRUG: Edicotinib hydrochloride
Entry
D11379                      Drug                                   
Name
Edicotinib hydrochloride (USAN)
Formula
C27H35N5O2. HCl
Exact mass
497.2558
Mol weight
498.06
Structure
Simcomp
Remark
Chemical structure group: DG03000
Efficacy
Anti-inflammatory, Antineoplastic, Macrophage colony-stimulating factor receptor antagonist
Comment
Treatment of autoimmune and malignant diseases where macrophages play an important causative role
Target
CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
  Pathway
hsa04010  MAPK signaling pathway
hsa04060  Cytokine-cytokine receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 Cytokines and receptors
  Cytokine receptors
   CSF and other factor receptors
    CSF1R (FMS, CD115)
     D11379  Edicotinib hydrochloride (USAN)
Other DBs
CAS: 1559069-92-9
PubChem: 384585357
LinkDB
KCF data

ATOM        35
            1   C1y C    22.2037  -17.5808
            2   C1x C    22.2037  -18.9817
            3   C1z C    23.3944  -19.6821
            4   O2x O    24.6552  -18.9817
            5   C1z C    24.6552  -17.5808
            6   C1x C    23.3944  -16.8804
            7   C1a C    23.3944  -21.0830
            8   C1a C    24.5851  -20.3825
            9   C1a C    25.8459  -16.8804
            10  C1a C    25.8459  -18.2812
            11  C8y C    21.0129  -16.8804
            12  C8x C    21.0129  -15.4795
            13  C8x C    19.7521  -14.7791
            14  C8y C    18.5614  -15.4795
            15  C8y C    18.5614  -16.8804
            16  N5x N    19.7521  -17.5808
            17  C2y C    17.3707  -17.5808
            18  C1x C    16.1799  -16.8804
            19  C1x C    14.9192  -17.5808
            20  C1z C    14.9192  -18.9817
            21  C1x C    16.1099  -19.6821
            22  C2x C    17.3707  -18.9817
            23  C1a C    13.7284  -19.6821
            24  C1a C    13.7284  -18.2812
            25  N1b N    17.3707  -14.7791
            26  C5a C    17.3707  -13.3782
            27  O5a O    18.5614  -12.6778
            28  C8y C    16.1799  -12.6778
            29  N4x N    15.7597  -11.3470
            30  C8x C    14.3588  -11.3470
            31  C8y C    13.8685  -12.6778
            32  N5x N    14.9892  -13.5183
            33  C3b C    12.6778  -13.3782
            34  N3a N    11.4871  -14.0787
            35  X   Cl   24.6400  -11.7600
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     3   8 1
            9     5   9 1
            10    5  10 1
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 2
            25   20  23 1
            26   20  24 1
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   28  32 2
            36   31  33 1
            37   33  34 3

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