KEGG   DRUG: NetupitantHelp
Entry
D05152                      Drug                                   

Name
Netupitant (USAN/INN)
Formula
C30H32F6N4O
Exact mass
578.248
Mol weight
578.5917
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG02843
Product (mixture): D10572<US>
Efficacy
Anti-emetic, Neurokinin NK1 antagonist
Target
TACR1 (NK1R) [HSA:6869] [KO:K04222]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin
    TACR1 (NK1R)
     D05152  Netupitant (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 290297-26-6
PubChem: 47206876
ChEBI: 85155
ChEMBL: CHEMBL206253
LigandBox: D05152
LinkDB All DBs
KCF data Show

ATOM        41
            1   C8y C    19.6700  -22.2600
            2   C8x C    19.6700  -20.8600
            3   C8y C    20.8600  -20.1600
            4   C8y C    22.0500  -20.8600
            5   C8x C    22.0500  -22.2600
            6   N5x N    20.8600  -22.9600
            7   C8y C    20.8600  -17.9900
            8   C8y C    19.6700  -17.2900
            9   C8x C    19.6700  -15.8900
            10  C8x C    20.8600  -15.1900
            11  C8x C    22.0500  -15.8900
            12  C8x C    22.0500  -17.2900
            13  N1y N    18.4800  -22.9600
            14  C1x C    18.4800  -24.3600
            15  C1x C    17.2900  -25.0600
            16  N1y N    16.1000  -24.3600
            17  C1x C    16.1000  -22.9600
            18  C1x C    17.2900  -22.2600
            19  C1a C    18.4800  -17.9900
            20  N1c N    23.3100  -20.1600
            21  C5a C    24.5000  -20.8600
            22  C1a C    23.3100  -18.8300
            23  C1d C    25.6200  -20.1600
            24  O5a O    24.5000  -22.2600
            25  C8y C    26.8100  -20.8600
            26  C8x C    28.0000  -20.1600
            27  C8y C    29.1900  -20.8600
            28  C8x C    29.1900  -22.2600
            29  C8y C    28.0000  -22.9600
            30  C8x C    26.8100  -22.2600
            31  C1a C    24.4300  -19.5300
            32  C1a C    26.8100  -19.5300
            33  C1d C    28.0000  -24.3600
            34  C1d C    30.3800  -20.1600
            35  X   F    31.5700  -19.4600
            36  X   F    29.6800  -18.9700
            37  X   F    31.0800  -21.3500
            38  X   F    28.0000  -25.6900
            39  X   F    26.6700  -24.3600
            40  X   F    29.4000  -24.3600
            41  C1a C    14.8400  -25.0600
BOND        44
            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     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    8  19 1
            22    4  20 1
            23   20  21 1
            24   20  22 1
            25   21  23 1
            26   21  24 2
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   23  31 1
            35   23  32 1
            36   29  33 1
            37   27  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1
            41   33  38 1
            42   33  39 1
            43   33  40 1
            44   16  41 1

» Japanese version   » Back

DBGET integrated database retrieval system