KEGG   DRUG: Rolapitant hydrochlorideHelp
Entry
D08988                      Drug                                   

Name
Rolapitant hydrochloride (USAN);
Varubi (TN)
Product
Formula
C25H26F6N2O2. HCl. H2O
Exact mass
554.1771
Mol weight
554.9528
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
      D08988  Rolapitant hydrochloride (USAN) <US>
USP drug classification [BR:br08302]
 Antiemetics
  Emetogenic Therapy Adjuncts
   Rolapitant
    D08988  Rolapitant hydrochloride (USAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin
    TACR1 (NK1R)
     D08988  Rolapitant hydrochloride (USAN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D08988
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D08988
BRITE hierarchy
Other DBs
CAS: 914462-92-3
PubChem: 96025671
ChEBI: 90911
ChEMBL: CHEMBL3707330
LigandBox: D08988
LinkDB All DBs
KCF data Show

ATOM        37
            1   C8x C    21.5600  -22.5400
            2   C8y C    21.5600  -21.1400
            3   C8x C    22.7500  -20.4400
            4   C8y C    23.9400  -21.1400
            5   C8x C    23.9400  -22.5400
            6   C8y C    22.7500  -23.2400
            7   C1d C    22.7500  -24.6400
            8   X   F    22.7500  -26.0400
            9   X   F    21.3500  -24.6400
            10  X   F    24.0800  -24.6400
            11  C1d C    25.2000  -20.4400
            12  X   F    26.3900  -19.7400
            13  X   F    24.5000  -19.2500
            14  X   F    25.9000  -21.7000
            15  C1c C    20.3000  -20.4400
            16  O2a O    19.1100  -21.1400
            17  C1b C    17.9200  -20.4400
            18  C1z C    16.6600  -21.1400
            19  C8y C    15.4700  -20.4400
            20  N1x N    17.9200  -21.9100
            21  C1x C    17.9200  -23.3100
            22  C1z C    16.7300  -24.0100
            23  C1x C    15.4700  -23.2400
            24  C1x C    15.4700  -21.8400
            25  C1x C    17.8500  -24.7800
            26  C1x C    17.4300  -26.1100
            27  C5x C    16.0300  -26.1100
            28  N1x N    15.5400  -24.7800
            29  O5x O    15.1900  -27.2300
            30  C8x C    14.2100  -21.2100
            31  C8x C    13.0200  -20.5100
            32  C8x C    13.0200  -19.1100
            33  C8x C    14.2800  -18.4100
            34  C8x C    15.4700  -19.1100
            35  C1a C    20.3000  -19.1100
            36  X   Cl   30.5900  -23.2400
            37  O0  O    34.1600  -23.3100
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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