KEGG   DRUG: Balovaptan
Entry
D11476                      Drug                                   
Name
Balovaptan (USAN/INN)
Formula
C22H24ClN5O
Exact mass
409.1669
Mol weight
409.9119
Structure
Efficacy
Antipsychotic, Vasopressin receptor antagonist
Comment
Treatment of autism
Target
AVPR1A [HSA:552] [KO:K04226]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Vasopressin
    AVPR1A
     D11476  Balovaptan (USAN/INN)
Other DBs
CAS: 1228088-30-9
PubChem: 384585452
LinkDB
KCF data

ATOM        29
            1   C8y C    15.6800  -15.7500
            2   C1x C    14.8400  -14.6300
            3   N1y N    15.1900  -13.3000
            4   C1x C    16.4500  -12.7400
            5   N4y N    17.0800  -15.7500
            6   C8y C    17.7100  -13.3700
            7   C8y C    17.9900  -14.7000
            8   C8x C    19.3200  -15.1200
            9   C8x C    20.3700  -14.2100
            10  C8y C    20.0900  -12.8100
            11  C8x C    18.7600  -12.3900
            12  X   Cl   21.1400  -11.9000
            13  C1a C    14.1400  -12.3900
            14  N5x N    15.2600  -17.0800
            15  N5x N    16.3800  -17.9200
            16  C8y C    17.5000  -17.0800
            17  C1y C    18.8300  -17.5000
            18  C1x C    18.8300  -18.9000
            19  C1x C    20.0200  -19.6000
            20  C1y C    21.2800  -18.9000
            21  C1x C    21.2800  -17.5000
            22  C1x C    20.0200  -16.8000
            23  O2a O    22.4700  -19.6000
            24  C8y C    23.7300  -18.9000
            25  N5x N    24.9200  -19.6700
            26  C8x C    26.1100  -18.9700
            27  C8x C    26.1100  -17.5700
            28  C8x C    24.9200  -16.8700
            29  C8x C    23.7300  -17.5000
BOND        33
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13   10  12 1
            14    3  13 1
            15    1  14 2
            16   14  15 1
            17   15  16 2
            18    5  16 1
            19   17  16 1 #Up
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   20  23 1 #Down
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1

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