KEGG   DRUG: Ipatasertib hydrochloride
Entry
D11074                      Drug                                   

Name
Ipatasertib hydrochloride (JAN)
Formula
C24H32ClN5O2. HCl
Exact mass
493.2011
Mol weight
494.4571
Structure
Simcomp
Remark
Chemical structure group: DG02851
Efficacy
Antineoplastic, AKT serine/threonine kinase inhibitor
Target
AKT (PKB) [HSA:207 208 10000] [KO:K04456]
  Pathway
hsa04151  PI3K-Akt signaling pathway
hsa05200  Pathways in cancer
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   AGC group
    AKT (PKB)
     D11074  Ipatasertib hydrochloride (JAN)
Other DBs
PubChem: 375581021
LinkDB
KCF data

ATOM        33
            1   C8y C    15.8335  -15.9736
            2   C8x C    14.6425  -16.6742
            3   C8x C    14.6425  -18.0754
            4   C8y C    15.9035  -18.7760
            5   C8x C    17.0946  -18.0754
            6   C8x C    17.0946  -16.6742
            7   X   Cl   15.8335  -20.0371
            8   C1c C    15.9035  -14.5724
            9   C1b C    14.3622  -13.7317
            10  N1b N    13.1712  -14.4323
            11  C1c C    11.9802  -13.7317
            12  C1a C    10.7892  -14.4323
            13  C1a C    11.9802  -12.3305
            14  C5a C    17.0946  -13.8718
            15  N1y N    18.2856  -14.5724
            16  O5a O    17.0946  -12.4706
            17  C1x C    18.2856  -15.9736
            18  C1x C    19.4766  -16.6742
            19  N1y N    20.6676  -15.9736
            20  C1x C    20.6676  -14.5724
            21  C1x C    19.4766  -13.8718
            22  C8y C    21.9287  -16.6742
            23  N5x N    21.9287  -18.0053
            24  C8x C    23.1197  -18.7059
            25  N5x N    24.3107  -18.0053
            26  C8y C    24.3107  -16.6742
            27  C8y C    23.1197  -15.9736
            28  C1y C    25.3616  -15.6934
            29  C1x C    24.8011  -14.4323
            30  C1y C    23.3999  -14.5724
            31  O1a O    26.5526  -16.1137
            32  C1a C    22.3490  -13.4515
            33  X   Cl   27.3700  -20.0900
BOND        35
            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     4   7 1
            8     1   8 1
            9     9  10 1
            10    8   9 1 #Up
            11   10  11 1
            12   11  12 1
            13   11  13 1
            14    8  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   15  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   27  30 1
            34   28  31 1 #Up
            35   30  32 1 #Down

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