KEGG   DRUG: D06414Help
Entry
D06414                      Drug                                   

Name
Dasatinib hydrate (JAN);
Dasatinib (USAN);
Sprycel (TN)
Product
Formula
C22H26ClN7O2S. H2O
Exact mass
505.1663
Mol weight
506.0208
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antineoplastic [DS:H00004]
Remark
Therapeutic category: 
ATC code: 
Drug group: 
Comment
Indication: Philadelphia chromosome-positive (Ph+) chronic myeloid leukemia (CML), Philadelphia chromosome-positive acute lymphoblastic leukemia (Ph+ ALL)
Target
Bcr-Abl tyrosine kinase inhibitor [HSA:25] [KO:K06619];
c-KIT tyrosine kinase inhibitor [HSA:3815] [KO:K05091];
src tyrosine kinase inhibitor [HSA:6714] [KO:K05704];
Eph receptor A2 antagonist [HSA:1969] [KO:K05103];
PDGFRB tyrosine kinase inhibitor [HSA:5159] [KO:K05089]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa04020  Calcium signaling pathway
hsa04060  Cytokine-cytokine receptor interaction
hsa04370  VEGF signaling pathway
hsa05200  Pathways in cancer
hsa05220  Chronic myeloid leukemia  
 
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551], FMO3 [HSA:2328], UGT [KO:K00699]
Interaction
Genomic biomarker: BCR-ABL [HSA:613 25]
Drug interaction
Structure map
Antineoplastics - protein kinases inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE06 Dasatinib
      D06414  Dasatinib hydrate (JAN); Dasatinib (USAN)
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Dasatinib
    D06414  Dasatinib hydrate (JAN); Dasatinib (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D06414  Dasatinib hydrate (JAN); Dasatinib (USAN)
Target-based classification of drugs [BR:br08310]
 Cytokine receptors
  Receptor tyrosine kinase
   RTK class III (PDGF receptor family)
    PDGFRB tyrosine kinase
     Dasatinib
      D06414  Dasatinib hydrate (JAN); Dasatinib (USAN)
    c-KIT tyrosine kinase
     Dasatinib
      D06414  Dasatinib hydrate (JAN); Dasatinib (USAN)
   RTK class VIII (EPH receptor family)
    Eph receptor A2
     Dasatinib
      D06414  Dasatinib hydrate (JAN); Dasatinib (USAN)
 Protein kinases
  Tyrosine protein kinases
   Abl family
    Bcr-Abl tyrosine kinase
     Dasatinib
      D06414  Dasatinib hydrate (JAN); Dasatinib (USAN)
   Src family
    Src tyrosine kinase
     Dasatinib
      D06414  Dasatinib hydrate (JAN); Dasatinib (USAN)
Antineoplastics [BR:br08308]
 Molecularly targeted agents
  Receptor tyrosine kinase inhibitor
   Dasatinib
    D06414  Dasatinib hydrate (JAN); Dasatinib (USAN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP3A
   Dasatinib
    D06414  Dasatinib hydrate (JAN); Dasatinib (USAN)
BRITE hierarchy
Other DBs
CAS: 
863127-77-9
PubChem: 
LigandBox: 
LinkDB All DBs
KCF data Show

ATOM        34
            1   C8y C    13.3022   -5.7416
            2   N5x N    13.3022   -7.1418
            3   C8y C    14.5147   -7.8419
            4   N5x N    15.7274   -7.1418
            5   C8y C    15.7274   -5.7416
            6   C8x C    14.5147   -5.0414
            7   N1b N    12.0896   -5.0414
            8   C8y C    10.8769   -5.7441
            9   S2x S     9.7404   -4.9261
            10  C8y C     8.6113   -5.7541
            11  C8x C     9.0499   -7.0839
            12  N5x N    10.4500   -7.0777
            13  C1a C    14.5147   -9.2418
            14  N1y N    16.9587   -5.0304
            15  C1x C    18.1641   -5.7263
            16  C1x C    19.3766   -5.0260
            17  N1y N    19.3766   -3.6258
            18  C1x C    18.1712   -2.9300
            19  C1x C    16.9586   -3.6302
            20  C1b C    20.5947   -2.9223
            21  C1b C    21.8068   -3.6219
            22  O1a O    22.9858   -2.9409
            23  C5a C     7.4654   -4.9082
            24  N1b N     6.1887   -5.4834
            25  C8y C     5.0522   -4.6655
            26  O5a O     7.4740   -3.5160
            27  C8y C     5.0522   -3.2653
            28  C8x C     3.8396   -2.5652
            29  C8x C     2.6270   -3.2653
            30  C8x C     2.6270   -4.6655
            31  C8y C     3.8396   -5.3656
            32  X   Cl    6.2453   -2.5768
            33  C1a C     3.8394   -6.7900
            34  O0  O    20.3032   -8.7519
BOND        36
            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     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 2
            14    3  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   10  23 1
            26   23  24 1
            27   24  25 1
            28   23  26 2
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   25  31 2
            35   27  32 1
            36   31  33 1

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