KEGG   DRUG: Nelutroctiv
Entry
D12804                      Drug                                   
Name
Nelutroctiv (USAN/INN)
Formula
C24H22F5N3O4S
Exact mass
543.1251
Mol weight
543.51
Structure
Efficacy
Cardiac troponin activator
Comment
For the improvement of cardiac systolic function
Target
TNNC1 [HSA:7134] [KO:K05865]
TNNI3 [HSA:7137] [KO:K12044]
TNNT2 [HSA:7139] [KO:K12045]
  Pathway
hsa04020  Calcium signaling pathway
hsa04024  cAMP signaling pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04814  Motor proteins
Brite
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TNNC1
     D12804  Nelutroctiv (USAN/INN)
    TNNI3
     D12804  Nelutroctiv (USAN/INN)
    TNNT2
     D12804  Nelutroctiv (USAN/INN)
Other DBs
CAS: 2299177-09-4
PubChem: 497621217
LinkDB
KCF data

ATOM        37
            1   C5a C    15.5448  -15.2642
            2   N1y N    16.7353  -15.9645
            3   C8y C    14.3543  -15.9645
            4   O5a O    15.5448  -13.8636
            5   C8x C    13.1638  -15.2642
            6   C8y C    11.9033  -15.9645
            7   C8x C    11.9033  -17.3651
            8   N5x N    13.0938  -18.0654
            9   C8x C    14.3543  -17.3651
            10  S4a S    10.7128  -15.2642
            11  C1a C     9.4523  -14.5639
            12  O3c O    10.0125  -16.4547
            13  O3c O    11.4131  -14.0737
            14  C1y C    16.3151  -17.2951
            15  C1y C    17.4356  -18.1354
            16  C1x C    18.5561  -17.2951
            17  C1y C    18.1359  -15.9645
            18  C5a C    19.3264  -15.2642
            19  N1b N    20.5169  -15.9645
            20  C1c C    21.7074  -15.2642
            21  C8y C    22.8979  -15.9645
            22  C1y C    21.7074  -13.8636
            23  O5a O    19.3264  -13.8636
            24  C8y C    22.8979  -17.3651
            25  C8x C    24.0884  -18.0654
            26  C8y C    25.3489  -17.3651
            27  C8y C    25.3489  -15.9645
            28  C8x C    24.0884  -15.2642
            29  C1d C    26.5394  -18.0654
            30  X   F    27.7999  -18.7657
            31  X   F    25.8391  -19.2559
            32  X   F    27.2397  -16.8749
            33  X   F    21.7074  -18.0654
            34  X   F    26.5394  -15.2642
            35  C1x C    22.4077  -12.6731
            36  C1x C    21.0071  -12.6731
            37  C1x C    15.9650  -18.6256
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     3   9 1
            10    6  10 1
            11   10  11 1
            12   10  12 2
            13   10  13 2
            14    2  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    2  17 1
            19   18  19 1
            20   17  18 1 #Up
            21   19  20 1
            22   20  21 1
            23   20  22 1 #Down
            24   18  23 2
            25   21  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   21  28 1
            31   26  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35   24  33 1
            36   27  34 1
            37   35  36 1
            38   36  22 1
            39   22  35 1
            40   37  15 1
            41   14  37 1

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