KEGG   DRUG: Treprostinil diolamine
Entry
D10430                      Drug                                   

Name
Treprostinil diolamine (USAN)
Formula
C23H34O5. C4H11NO2
Exact mass
495.3196
Mol weight
495.6487
Structure
Simcomp
Efficacy
Antihypertensive, Prostaglandin I2 receptor agonist
Comment
Prostacycline derivative
Treatment of pulmonary arterial hypertension
Target
PTGIR [HSA:5739] [KO:K04263]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
hsa04611  Platelet activation
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Prostacyclin
    PTGIR
     D10430  Treprostinil diolamine (USAN)
Other DBs
CAS: 830354-48-8
PubChem: 172232523
ChEMBL: CHEMBL2107815
KCF data

ATOM        35
            1   N1b N    33.9271  -15.3198
            2   C1b C    32.6679  -16.0194
            3   C1b C    35.1164  -16.0194
            4   C1b C    31.4787  -15.3198
            5   C1b C    36.3056  -15.3198
            6   O1a O    30.2895  -16.0194
            7   O1a O    37.5648  -16.0194
            8   C1x C    16.8700  -18.6900
            9   C1y C    17.6400  -19.9500
            10  C1y C    18.9700  -19.4600
            11  C1y C    18.9700  -18.0600
            12  C1y C    17.6400  -17.5700
            13  C1b C    20.1600  -20.2300
            14  C1b C    21.3500  -19.4600
            15  C1c C    22.5400  -20.2300
            16  C1b C    23.7300  -19.4600
            17  O1a O    22.5400  -21.6300
            18  C1b C    24.9900  -20.2300
            19  C1b C    26.1800  -19.4600
            20  C1b C    27.3700  -20.2300
            21  C1a C    28.5600  -19.4600
            22  O1a O    17.1500  -21.2800
            23  C1x C    20.0200  -17.1500
            24  C8y C    19.8100  -15.7500
            25  C8y C    18.4800  -15.2600
            26  C1x C    17.4300  -16.1700
            27  C8x C    20.8600  -14.9100
            28  C8x C    20.6500  -13.5100
            29  C8x C    19.3200  -13.0200
            30  C8y C    18.2700  -13.9300
            31  O2a O    17.0800  -13.2300
            32  C1b C    15.8900  -13.9300
            33  C6a C    14.7000  -13.2300
            34  O6a O    13.4400  -13.9300
            35  O6a O    14.7000  -11.8300
BOND        36
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    8  12 1
            12   10  13 1 #Up
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    9  22 1 #Down
            22   11  23 1 #Down
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   12  26 1 #Down
            27   24  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   25  30 2
            32   31  30 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   33  35 2

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