KEGG   DRUG: Tradipitant
Entry
D11728                      Drug                                   

Name
Tradipitant (USAN/INN)
Formula
C28H16ClF6N5O
Exact mass
587.0948
Mol weight
587.903
Structure
Efficacy
Antipruritic, Neurokinin NK1 antagonist
Comment
Treatment of treatment-resistant pruritus
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)
     D11728  Tradipitant (USAN/INN)
Other DBs
CAS: 622370-35-8
PubChem: 405226594
ChEMBL: CHEMBL3544984
LinkDB
KCF data

ATOM        41
            1   C8y C    16.3100  -14.7000
            2   C8x C    16.3100  -16.1000
            3   C8y C    17.5000  -16.8000
            4   C8x C    18.6900  -16.1000
            5   C8y C    18.6900  -14.7000
            6   C8x C    17.5000  -14.0000
            7   C1d C    19.9500  -14.0000
            8   C1d C    17.5000  -18.2000
            9   X   F    17.5000  -19.6000
            10  X   F    16.1000  -18.2000
            11  X   F    18.9000  -18.2000
            12  X   F    21.1400  -13.3000
            13  X   F    19.2500  -12.7400
            14  X   F    20.6500  -15.1900
            15  C1b C    15.0500  -14.0700
            16  N4y N    13.8600  -14.7700
            17  C8y C    12.6700  -14.0000
            18  C8y C    11.6200  -14.8400
            19  N5x N    12.1100  -16.1000
            20  N5x N    13.4400  -16.1000
            21  C8x C     7.9800  -12.7400
            22  C8x C     7.9800  -14.1400
            23  C8y C     9.1700  -14.8400
            24  C8y C    10.4300  -14.1400
            25  N5x N    10.4300  -12.7400
            26  C8x C     9.1700  -12.0400
            27  C5a C     9.1700  -16.2400
            28  O5a O    10.3600  -16.9400
            29  C8x C     5.5300  -16.9400
            30  C8x C     5.5300  -18.3400
            31  C8x C     6.7200  -19.0400
            32  C8y C     7.9800  -18.3400
            33  C8y C     7.9800  -16.9400
            34  C8x C     6.7200  -16.2400
            35  X   Cl    9.1866  -19.0500
            36  C8y C    12.6697  -12.6018
            37  C8x C    13.8830  -11.9010
            38  C8x C    13.8827  -10.5010
            39  N5x N    12.6701   -9.8012
            40  C8x C    11.4569  -10.5020
            41  C8x C    11.4572  -11.9020
BOND        45
            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     5   7 1
            8     3   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
            12    7  12 1
            13    7  13 1
            14    7  14 1
            15    1  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   16  20 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1
            28   24  18 1
            29   23  27 1
            30   27  28 2
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   29  34 1
            37   33  27 1
            38   32  35 1
            39   17  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   36  41 1

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