KEGG   DRUG: Palbociclib isethionateHelp
Entry
D10652                      Drug                                   

Name
Palbociclib isethionate (USAN)
Formula
C24H29N7O2. C2H6O4S
Exact mass
573.237
Mol weight
573.6644
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG02943  CDK4/6 inhibitor
Remark
ATC code: L01XE33
Chemical structure group: DG01831
Product (DG01831): D10372<JP/US>
Efficacy
Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
Target
CDK4/6 [HSA:1019 1021] [KO:K02089 K02091]
  Pathway
hsa04110  Cell cycle
hsa04151  PI3K-Akt signaling pathway
hsa05200  Pathways in cancer
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE33 Palbociclib
      D10652  Palbociclib isethionate (USAN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   CMGC group
    CDK4/6
     D10652  Palbociclib isethionate (USAN)
BRITE hierarchy
Other DBs
CAS: 827022-33-3
PubChem: 254741613
ChEMBL: CHEMBL2364621
LinkDB All DBs
KCF data Show

ATOM        40
            1   C1x C    21.9916  -16.6887
            2   N1x N    21.9916  -15.2920
            3   C1x C    20.7346  -14.5937
            4   C1x C    19.5474  -15.2920
            5   N1y N    19.5474  -16.6887
            6   C1x C    20.7346  -17.3870
            7   C8y C    18.2904  -17.4568
            8   C8x C    17.1033  -16.7585
            9   C8x C    15.9161  -17.4568
            10  C8y C    15.9161  -18.8535
            11  N5x N    17.1033  -19.5518
            12  C8x C    18.2904  -18.8535
            13  N1b N    14.6592  -19.5518
            14  C8y C    13.4720  -18.8535
            15  N5x N    13.4720  -17.3870
            16  C8y C    12.2848  -16.6887
            17  C8y C    11.0279  -17.3870
            18  C8x C    11.0279  -18.8535
            19  N5x N    12.2848  -19.5518
            20  N4y N    12.2848  -15.2920
            21  C8y C    11.0279  -14.5937
            22  C8y C     9.8407  -15.2920
            23  C8y C     9.8407  -16.6887
            24  C1y C    13.4720  -14.5937
            25  C5a C     8.6535  -14.5937
            26  C1a C     7.4664  -15.2920
            27  O5a O     8.6535  -13.1970
            28  O5x O    11.0279  -13.1970
            29  C1a C     8.6535  -17.3870
            30  C1x C    14.7988  -15.0127
            31  C1x C    15.6368  -13.8953
            32  C1x C    14.7988  -12.7780
            33  C1x C    13.4720  -13.1970
            34  C1b C    26.9497  -17.1775
            35  S4a S    28.3463  -17.1775
            36  O1d O    28.3463  -15.7808
            37  O1d O    29.7430  -17.1775
            38  O1d O    28.3463  -18.5741
            39  C1b C    26.2514  -15.9903
            40  O1a O    24.8547  -15.9903
BOND        43
            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     5   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   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   16  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   17  23 1
            27   20  24 1
            28   22  25 1
            29   25  26 1
            30   25  27 2
            31   21  28 2
            32   23  29 1
            33   24  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   24  33 1
            38   34  35 1
            39   35  36 1
            40   35  37 2
            41   35  38 2
            42   34  39 1
            43   39  40 1

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