KEGG   DRUG: RolapitantHelp
Entry
D10742                      Drug                                   

Name
Rolapitant (USAN/INN);
Varubi (TN)
Formula
C25H26F6N2O2
Exact mass
500.1898
Mol weight
500.4766
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01645  CYP2D6 inhibitor
Remark
ATC code: A04AD14
Chemical structure group: DG01868
Product (DG01868): D08988<US>
Efficacy
Anti-emetic, Neurokinin NK1 antagonist
Comment
Prevention of nausea and vomiting
Target
TACR1 (NK1R) [HSA:6869] [KO:K04222]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP2D6 [HSA:1565]
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A04 ANTIEMETICS AND ANTINAUSEANTS
   A04A ANTIEMETICS AND ANTINAUSEANTS
    A04AD Other antiemetics
     A04AD14 Rolapitant
      D10742  Rolapitant (USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin
    TACR1 (NK1R)
     D10742  Rolapitant (USAN/INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10742
BRITE hierarchy
Other DBs
CAS: 552292-08-7
PubChem: 254741703
ChEBI: 90908
ChEMBL: CHEMBL3707331
LinkDB All DBs
KCF data Show

ATOM        35
            1   C8x C    20.5214  -15.9009
            2   C8y C    20.5214  -14.4999
            3   C8x C    21.7122  -13.7994
            4   C8y C    22.9030  -14.4999
            5   C8x C    22.9030  -15.9009
            6   C8y C    21.7122  -16.6014
            7   C1d C    21.7122  -18.0023
            8   X   F    21.7122  -19.4033
            9   X   F    20.3112  -18.0023
            10  X   F    23.0431  -18.0023
            11  C1d C    24.1639  -13.7994
            12  X   F    25.3547  -13.0990
            13  X   F    23.4634  -12.6086
            14  X   F    24.8643  -15.0603
            15  C1c C    19.2605  -13.7994
            16  O2a O    18.0697  -14.4999
            17  C1b C    16.8789  -13.7994
            18  C1z C    15.6180  -14.4999
            19  C8y C    14.4272  -13.7994
            20  N1x N    16.8789  -15.2705
            21  C1x C    16.8789  -16.6714
            22  C1z C    15.6881  -17.3719
            23  C1x C    14.4272  -16.6014
            24  C1x C    14.4272  -15.2004
            25  C1x C    16.8088  -18.1424
            26  C1x C    16.3885  -19.4733
            27  C5x C    14.9876  -19.4733
            28  N1x N    14.4972  -18.1424
            29  O5x O    14.1470  -20.5941
            30  C8x C    13.1663  -14.5700
            31  C8x C    11.9755  -13.8695
            32  C8x C    11.9755  -12.4685
            33  C8x C    13.2364  -11.7681
            34  C8x C    14.4272  -12.4685
            35  C1a C    19.2605  -12.4685
BOND        38
            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     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1 #Up
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   18  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   22  28 1
            31   27  29 2
            32   19  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   19  34 1
            38   15  35 1 #Down

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