KEGG   DRUG: Repotrectinib
Entry
D11454                      Drug                                   
Name
Repotrectinib (JAN/USAN);
Augtyro (TN)
Product
AUGTYRO (E.R. Squibb & Sons)
Formula
C18H18FN5O2
Exact mass
355.1445
Mol weight
355.3662
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Product: D11454<US>
Efficacy
Antineoplastic, Receptor tyrosine kinase inhibitor
  Disease
Non-small cell lung cancer (ROS1-positive) [DS:H00014]
Target
ROS1* [HSA_VAR:6098v1] [HSA:6098] [KO:K05088]
NTRK1 (TRKA) [HSA:4914] [KO:K03176]
NTRK2 (TRKB) [HSA:4915] [KO:K04360]
NTRK3 (TRKC) [HSA:4916] [KO:K05101]
  Pathway
hsa04722  Neurotrophin signaling pathway
hsa05200  Pathways in cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   D11454  Repotrectinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D11454  Repotrectinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   INSR family
    ROS1* [HSA_VAR:6098v1]
     D11454  Repotrectinib (JAN/USAN) <US>
   TRK family
    NTRK1 (TRKA)
     D11454  Repotrectinib (JAN/USAN) <US>
    NTRK2 (TRKB)
     D11454  Repotrectinib (JAN/USAN) <US>
    NTRK3 (TRKC)
     D11454  Repotrectinib (JAN/USAN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11454
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11454
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11454
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D11454
Other DBs
CAS: 1802220-02-5
PubChem: 384585431
ChEBI: 229220
PDB-CCD: 7GI[PDBj]
LinkDB
KCF data

ATOM        26
            1   C8y C    35.4458  -15.7906
            2   N4y N    35.4458  -14.3936
            3   C8x C    34.1884  -13.6951
            4   C8x C    32.9311  -14.3936
            5   C8y C    32.9311  -15.7906
            6   N5x N    34.1884  -16.4891
            7   N1x N    35.4458  -18.5847
            8   C5x C    36.6332  -17.8862
            9   C8y C    36.6332  -16.4891
            10  N1x N    31.7436  -16.4891
            11  C1y C    31.7436  -17.8862
            12  C1x C    35.4458  -19.9817
            13  O2x O    32.9311  -19.9817
            14  C1y C    34.1884  -20.6802
            15  C8y C    31.5341  -19.9817
            16  C8y C    31.1848  -18.6545
            17  C8x C    37.6112  -15.1619
            18  N5x N    36.6332  -13.8348
            19  C8x C    29.8576  -18.3053
            20  C8y C    28.8099  -19.2832
            21  C8x C    29.2290  -20.6104
            22  C8x C    30.5562  -20.9596
            23  X   F    27.4827  -18.8641
            24  O5x O    37.8207  -18.5847
            25  C1a C    34.1884  -22.0773
            26  C1a C    33.0537  -18.3129
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     1   9 2
            10    5  10 1
            11   10  11 1
            12   12   7 1
            13   13  14 1
            14   12  14 1
            15   13  15 1
            16   15  16 1
            17   16  11 1
            18    9  17 1
            19   17  18 2
            20   18   2 1
            21   16  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   15  22 2
            26   20  23 1
            27    8  24 2
            28   14  25 1 #Down
            29   11  26 1 #Down

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