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
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)
USP drug classification [BR:br08302]
 Antiemetics
  Emetogenic Therapy Adjuncts
   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)
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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