KEGG   DRUG: Gemlapodect
Entry
D13073                      Drug                                   
Name
Gemlapodect (USAN/INN)
Formula
C22H21N7O3
Exact mass
431.1706
Mol weight
431.45
Structure
Efficacy
Phosphodiesterase inhibitor
Comment
Treatment of Tourette syndrome
Target
PDE10A [HSA:10846] [KO:K18438]
  Pathway
hsa04024  cAMP signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterases
    PDE10A
     D13073  Gemlapodect (USAN/INN)
Other DBs
CAS: 1380329-87-2
PubChem: 507530388
LinkDB
KCF data

ATOM        32
            1   C8y C    19.1100  -18.2000
            2   C8x C    19.1100  -19.6000
            3   C8x C    17.9200  -20.3000
            4   N4y N    16.6600  -19.6000
            5   C8y C    16.6600  -18.2000
            6   C8x C    17.9200  -17.5000
            7   N5x N    15.3300  -20.0200
            8   C8y C    14.5600  -18.9000
            9   N5x N    15.3300  -17.7800
            10  C8y C    13.1600  -18.9000
            11  C8x C    12.4600  -20.0900
            12  C8x C    11.0600  -20.0900
            13  C8x C    10.3600  -18.9000
            14  C8x C    11.0600  -17.7100
            15  C8x C    12.4600  -17.7100
            16  N1b N    20.3000  -17.5000
            17  C5a C    21.4900  -18.2000
            18  C8y C    22.6800  -17.5000
            19  O5a O    21.4900  -19.6000
            20  C8y C    22.6800  -16.1000
            21  C8x C    24.0100  -15.6100
            22  N5x N    24.8500  -16.7300
            23  N4y N    24.0800  -17.9200
            24  C5a C    21.4900  -15.4000
            25  O5a O    20.3000  -16.1000
            26  N1y N    21.4900  -14.0000
            27  C1x C    20.3000  -13.3000
            28  C1x C    20.3000  -11.9000
            29  O2x O    21.4900  -11.2000
            30  C1x C    22.6800  -11.9000
            31  C1x C    22.6800  -13.3000
            32  C1a C    24.5700  -19.2500
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    1  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   18  23 1
            27   24  25 2
            28   24  20 1
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   26  31 1
            36   23  32 1

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