KEGG   DRUG: Enitociclib
Entry
D12525                      Drug                                   
Name
Enitociclib (USAN/INN)
Formula
C19H18F2N4O2S
Exact mass
404.1119
Mol weight
404.44
Structure
Class
Antineoplastic
 DG03138  CDK inhibitor
Efficacy
Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
Target
CDK9 [HSA:1025] [KO:K02211]
  Pathway
hsa05202  Transcriptional misregulation in cancer
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG03138  CDK inhibitor
   D12525  Enitociclib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   CMGC group
    CDK9
     D12525  Enitociclib (USAN/INN)
Other DBs
CAS: 1610408-97-3
PubChem: 497620938
ChEBI: 231682
LinkDB
KCF data

ATOM        28
            1   C8x C     9.1700  -13.9300
            2   C8y C     9.1700  -15.3300
            3   C8x C    10.3824  -16.0300
            4   C8y C    11.5949  -15.3300
            5   C8y C    11.5949  -13.9300
            6   C8x C    10.3824  -13.2300
            7   C8y C    12.8260  -13.2190
            8   C8x C    14.0312  -13.9147
            9   C8y C    15.2435  -13.2146
            10  N5x N    15.2435  -11.8146
            11  C8x C    14.0383  -11.1189
            12  C8y C    12.8259  -11.8190
            13  N1b N    16.4751  -13.9254
            14  C8y C    17.6665  -13.2372
            15  C8x C    18.8560  -13.9237
            16  C8y C    20.0684  -13.2236
            17  C8x C    20.0682  -11.8236
            18  C8x C    18.8787  -11.1370
            19  N5x N    17.6664  -11.8372
            20  C1b C    21.2999  -13.9344
            21  S4a S    22.4991  -13.2417
            22  C1a C    23.4891  -12.2518
            23  N2a N    21.5092  -12.2518
            24  O3c O    23.4891  -14.2317
            25  X   F    11.6064  -11.1149
            26  O2a O    12.8260  -16.0410
            27  C1a C    14.0312  -15.3453
            28  X   F     7.9576  -16.0300
BOND        30
            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     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    9  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   21  20 1 #Down
            24   21  22 1 #Down
            25   21  23 2
            26   21  24 2
            27   12  25 1
            28    4  26 1
            29   26  27 1
            30    2  28 1

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