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KEGG   DRUG: Adagrasib
Entry
D12301                      Drug                                   
Name
Adagrasib (USAN/INN);
Krazati (TN)
Product
KRAZATI (Mirati Therapeutics)
Formula
C32H35ClFN7O2
Exact mass
603.2525
Mol weight
604.12
Structure
Class
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
ATC code: L01XX77
Product: D12301<US>
Efficacy
Antineoplastic
  Disease
Non-small cell lung cancer (KRAS G12C mutated) [DS:H00014]
Target
KRAS* [HSA_VAR:3845v1] [HSA:3845] [KO:K07827]
  Pathway
hsa04014  Ras signaling pathway
hsa04151  PI3K-Akt signaling pathway
hsa05200  Pathways in cancer
  Network
nt06266  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX77 Adagrasib
      D12301  Adagrasib (USAN/INN) <US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   KRAS Inhibitors
    Adagrasib
     D12301  Adagrasib (USAN/INN)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D12301  Adagrasib
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Environmental information processing
   G protein
    KRAS* [HSA_VAR:3845v1]
     D12301  Adagrasib (USAN/INN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D12301
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D12301
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D12301
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D12301
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D12301
Other DBs
CAS: 2326521-71-3
PubChem: 497620714
LinkDB
KCF data

ATOM        43
            1   N1y N    19.1557  -20.8948
            2   C1x C    20.3745  -20.1935
            3   C1x C    20.3766  -18.7874
            4   N1y N    19.1598  -18.0824
            5   C1x C    17.9410  -18.7837
            6   C1y C    17.9390  -20.1899
            7   C8y C    19.1621  -16.6545
            8   N5x N    20.3714  -15.9591
            9   C8y C    20.3738  -14.5529
            10  N5x N    19.1573  -13.8477
            11  C8y C    17.9480  -14.5432
            12  C8y C    17.9456  -15.9493
            13  O2a O    21.5923  -13.8522
            14  C1b C    21.5949  -12.4178
            15  C1y C    20.3900  -11.7157
            16  N1y N    20.5085  -10.3512
            17  C1x C    19.2474   -9.8168
            18  C1x C    18.3494  -10.8511
            19  C1x C    19.0556  -12.0247
            20  C1a C    21.7350   -9.6954
            21  C1x C    16.7315  -13.8380
            22  N1y N    15.5125  -14.5390
            23  C1x C    15.5101  -15.9452
            24  C1x C    16.7266  -16.6504
            25  C8y C    14.3012  -13.8371
            26  C8y C    14.3036  -12.4654
            27  C8y C    13.0869  -11.7603
            28  C8x C    11.8680  -12.4613
            29  C8x C    11.8657  -13.8329
            30  C8x C    13.0822  -14.5380
            31  C8y C    15.5225  -11.7644
            32  C8x C    15.5248  -10.3583
            33  C8x C    14.3083   -9.6531
            34  C8x C    13.0893  -10.3541
            35  X   Cl   16.7573  -12.4801
            36  C1b C    16.7203  -20.8911
            37  C5a C    19.1536  -22.3009
            38  C2c C    20.3534  -22.9958
            39  O5a O    17.9350  -23.0021
            40  C2a C    20.3514  -24.3729
            41  X   F    21.5804  -22.2900
            42  C3b C    15.5204  -20.1960
            43  N3a N    14.3036  -19.4911
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   15  14 1 #Down
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   15  19 1
            22   16  20 1
            23   11  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   12  24 1
            28   22  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   25  30 1
            35   26  31 1
            36   31  32 2
            37   32  33 1
            38   33  34 2
            39   27  34 1
            40   31  35 1
            41    6  36 1 #Up
            42    1  37 1
            43   37  38 1
            44   37  39 2
            45   38  40 2
            46   38  41 1
            47   36  42 1
            48   42  43 3

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