KEGG   DRUG: Alpelisib
Entry
D11011                      Drug                                   
Name
Alpelisib (JAN/USAN/INN);
Piqray (TN)
Product
PIQRAY (Novartis Pharmaceuticals Corporation), VIJOICE (Novartis Pharmaceuticals Corporation)
Formula
C19H22F3N5O2S
Exact mass
441.1446
Mol weight
441.4705
Structure
Class
Antineoplastic
 DG03139  PI3K inhibitor
Remark
ATC code: L01EM03
Product: D11011<US>
Efficacy
Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
  Disease
Breast cancer (HR-positive, HER2-negative, PIK3CA-mutated) [DS:H00031]
Target
PIK3CA* [HSA_VAR:5290v1] [HSA:5290] [KO:K00922]
  Pathway
hsa04151  PI3K-Akt signaling pathway
hsa05200  Pathways in cancer
hsa05224  Breast cancer
  Network
nt06270  Breast cancer
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EM Phosphatidylinositol-3-kinase (Pi3K) inhibitors
     L01EM03 Alpelisib
      D11011  Alpelisib (JAN/USAN/INN) <US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Alpelisib
    D11011  Alpelisib (JAN/USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG03139  PI3K inhibitor
   D11011  Alpelisib
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Phosphotransferase
    PIK3CA* [HSA_VAR:5290v1]
     D11011  Alpelisib (JAN/USAN/INN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11011
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D11011
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11011
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D11011
Other DBs
CAS: 1217486-61-7
PubChem: 346930789
PDB-CCD: 1LT[PDBj]
LinkDB
KCF data

ATOM        30
            1   C8y C    15.0500  -22.8900
            2   N5x N    15.4000  -24.2900
            3   C8y C    16.8000  -24.2900
            4   C8y C    17.2900  -22.9600
            5   S2x S    16.1700  -22.1200
            6   N1b N    13.8600  -22.1900
            7   C5a C    12.6700  -22.8900
            8   N1y N    11.4800  -22.1900
            9   O5a O    12.6700  -24.2900
            10  C1y C    11.4800  -20.7900
            11  C1x C    10.1500  -20.3700
            12  C1x C     9.3100  -21.4900
            13  C1x C    10.1500  -22.6100
            14  C5a C    12.6700  -20.0900
            15  N1a N    13.8600  -20.7900
            16  O5a O    12.6700  -18.6900
            17  C8y C    18.4800  -22.2600
            18  C1a C    17.6008  -25.4384
            19  C8x C    19.6981  -22.9501
            20  C8x C    20.9048  -22.2403
            21  N5x N    20.9634  -20.8403
            22  C8y C    19.6753  -20.1502
            23  C8x C    18.4686  -20.8600
            24  C1d C    19.6476  -18.7602
            25  C1a C    18.4386  -18.0938
            26  C1d C    20.8622  -18.0261
            27  X   F    22.0747  -17.3261
            28  C1a C    18.4659  -19.4743
            29  X   F    21.5622  -19.2385
            30  X   F    20.1622  -16.8137
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     6   1 1
            7     6   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   14  15 1
            16   10  14 1 #Up
            17   14  16 2
            18   17   4 1
            19    3  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   17  23 2
            26   22  24 1
            27   24  25 1
            28   24  26 1
            29   26  27 1
            30   24  28 1
            31   26  29 1
            32   26  30 1

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