KEGG   DRUG: RociletinibHelp
Entry
D10858                      Drug                                   

Name
Rociletinib (USAN/INN)
Formula
C27H28F3N7O3
Exact mass
555.2206
Mol weight
555.5515
Structure
Mol fileKCF fileDB search
Remark
ATC code: L01XE37
Efficacy
Antineoplastic
Target
EGFR [HSA:1956] [KO:K04361]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE37 Rociletinib
      D10858  Rociletinib (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   EGFR family
    EGFR
     D10858  Rociletinib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 1374640-70-6
PubChem: 319902658
ChEMBL: CHEMBL3545308
PDB-CCD: 8JC[PDBj]
LinkDB All DBs
KCF data Show

ATOM        40
            1   C8x C    21.7700  -13.7900
            2   C8y C    21.7700  -12.3900
            3   C8x C    20.5800  -11.6900
            4   C8y C    19.3200  -12.3900
            5   C8x C    19.3200  -13.7900
            6   C8x C    20.5800  -14.4900
            7   N1b N    22.9600  -11.6900
            8   C5a C    24.1500  -12.3900
            9   C2b C    25.3400  -11.6900
            10  O5a O    24.1500  -13.7900
            11  C2a C    26.5300  -12.3900
            12  N1b N    18.1300  -11.6900
            13  C8y C    16.9400  -12.3900
            14  N5x N    15.7500  -11.6900
            15  C8y C    14.4900  -12.3900
            16  N5x N    14.4900  -13.7900
            17  C8x C    15.6800  -14.4900
            18  C8y C    16.9400  -13.7900
            19  N1b N    13.3000  -11.6900
            20  C8y C    12.1100  -12.3900
            21  C8x C    10.9200  -11.6900
            22  C8x C     9.6600  -12.3900
            23  C8y C     9.6600  -13.7900
            24  C8x C    10.8500  -14.4900
            25  C8y C    12.1100  -13.7900
            26  N1y N     8.4700  -14.4900
            27  C1x C     7.2800  -13.7900
            28  C1x C     6.0200  -14.4900
            29  N1y N     6.0200  -15.8900
            30  C1x C     7.2100  -16.5900
            31  C1x C     8.4700  -15.8900
            32  C5a C     4.8300  -16.5900
            33  C1a C     3.6400  -15.8900
            34  O5a O     4.8300  -17.9900
            35  O2a O    13.3000  -14.4900
            36  C1a C    13.3000  -15.8900
            37  C1d C    18.1300  -14.4900
            38  X   F    18.1300  -15.8900
            39  X   F    19.3200  -15.1900
            40  X   F    16.9400  -15.1900
BOND        43
            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     2   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 2
            12    4  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   29  32 1
            36   32  33 1
            37   32  34 2
            38   25  35 1
            39   35  36 1
            40   18  37 1
            41   37  38 1
            42   37  39 1
            43   37  40 1

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