KEGG   DRUG: Udifitimod hydrochloride
Entry
D12377                      Drug                                   
Name
Udifitimod hydrochloride (USAN)
Formula
C25H33NO2. HCl
Exact mass
415.2278
Mol weight
415.99
Structure
Remark
Chemical structure group: DG03227
Efficacy
Autoimmune disease treatment, Sphingosine 1-phosphate receptor modulator
Comment
Autoimmune disorders including atopic dermatitis, inflammatory bowel disease, rheumatoid arthritis, multiple sclerosis
Target
S1PR1 [HSA:1901] [KO:K04288]
  Pathway
hsa04071  Sphingolipid signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Sphingolipid
    S1PR1
     D12377  Udifitimod hydrochloride (USAN)
Other DBs
CAS: 2552370-62-2
PubChem: 497620790
LinkDB
KCF data

ATOM        29
            1   C8x C    16.1072  -15.6191
            2   C8y C    16.1072  -17.0137
            3   C8x C    17.2926  -17.7807
            4   C8y C    18.5477  -17.0137
            5   C8y C    18.5477  -15.6191
            6   C8x C    17.2926  -14.9219
            7   C1x C    19.8028  -17.7807
            8   C1x C    20.9881  -17.0137
            9   C1y C    20.9881  -15.6191
            10  C1x C    19.8028  -14.9219
            11  C1b C    22.1735  -14.9219
            12  C1y C    14.9219  -17.7807
            13  C1x C    13.7365  -16.9440
            14  C1z C    12.6906  -17.8504
            15  C1x C    13.1090  -19.1055
            16  C1x C    14.5035  -19.1055
            17  N1a N    12.3420  -16.4559
            18  C1b C    23.3589  -15.6191
            19  C8y C    24.5442  -14.9219
            20  C8x C    25.7296  -15.6191
            21  C8x C    26.9847  -14.9219
            22  C8x C    26.9847  -13.5273
            23  C8x C    25.7296  -12.8301
            24  C8y C    24.5442  -13.5273
            25  O2a O    23.3589  -12.8301
            26  C1a C    22.1735  -13.5273
            27  O1a O    10.3199  -17.8504
            28  C1b C    11.5052  -18.5477
            29  X   Cl   26.5300  -18.9000
BOND        31
            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 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Down
            13   12   2 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 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   24  25 1
            29   25  26 1
            30   27  28 1
            31   14  28 1 #Down

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