KEGG   DRUG: Epacadostat
Entry
D11049                      Drug                                   
Name
Epacadostat (JAN/USAN/INN)
Formula
C11H13BrFN7O4S
Exact mass
436.9917
Mol weight
438.2328
Structure
Remark
ATC code: L01XX58
Efficacy
Antineoplastic, Indoleamine 2,3-dioxygenase inhibitor
Comment
Treatment of cancer
Target
IDO1 [HSA:3620] [KO:K00463]
  Pathway
hsa00380  Tryptophan metabolism
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX58 Epacadostat
      D11049  Epacadostat (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dioxygenases
    IDO1
     D11049  Epacadostat (JAN/USAN/INN)
Other DBs
CAS: 1204669-58-8
PubChem: 363669762
PDB-CCD: BBJ[PDBj]
KCF data

ATOM        25
            1   C8y C    24.9200  -15.1200
            2   C8x C    24.9200  -16.5200
            3   C8x C    26.1100  -17.2200
            4   C8y C    27.3700  -16.5200
            5   C8y C    27.3700  -15.1200
            6   C8x C    26.1100  -14.4200
            7   X   Br   28.5600  -14.4200
            8   X   F    28.5600  -17.2200
            9   N1b N    23.7300  -14.4200
            10  C2c C    22.5400  -15.1200
            11  C8y C    21.3500  -14.4200
            12  N2b N    22.5400  -16.5200
            13  O1b O    23.7300  -17.2200
            14  N5x N    21.7700  -13.0900
            15  O2x O    20.5800  -12.2500
            16  N5x N    19.4600  -13.0900
            17  C8y C    19.9500  -14.4200
            18  C1b C    17.5700  -14.4200
            19  N1b N    18.7600  -15.1200
            20  C1b C    16.3519  -15.1101
            21  N1b N    15.1705  -14.4150
            22  S4a S    13.9651  -15.0980
            23  N1a N    12.7939  -14.4091
            24  O3c O    12.9752  -16.0879
            25  O3c O    14.9551  -16.0879
BOND        26
            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     5   7 1
            8     4   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   12  13 1
            14   11  14 2
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   18  19 1
            20   19  17 1
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   22  25 2

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Ontology (2)   
   KEGG BRITE (2)   
Chemical substance (2)   
   PubChem (1)   
   PDB-CCD (1)   
Gene (2)   
   KEGG ORTHOLOGY (1)   
   KEGG GENES (1)   
All databases (6)   

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