KEGG   DRUG: Regorafenib
Entry
D10138                      Drug                                   
Name
Regorafenib (USAN/INN);
Stivarga (TN)
Formula
C21H15ClF4N4O3
Exact mass
482.0769
Mol weight
482.81
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02924  UGT substrate
  DG03188  UGT1A9 substrate
Transporter substrate
 DG01665  ABCB1 substrate
 DG01913  ABCG2 substrate
Remark
ATC code: L01EX05
Chemical structure group: DG00720
Product (DG00720): D10137<JP/US>
Efficacy
Antineoplastic, Receptor tyrosine kinase inhibitor
Target
VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
VEGFR2 (KDR) [HSA:3791] [KO:K05098]
VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
TEK (TIE2, CD202) [HSA:7010] [KO:K05121]
PDGFRB [HSA:5159] [KO:K05089]
FGFR1 (CD331) [HSA:2260] [KO:K04362]
KIT (CD117) [HSA:3815] [KO:K05091]
RET [HSA:5979] [KO:K05126]
RAF1 [HSA:5894] [KO:K04366]
BRAF [HSA:673] [KO:K04365]
  Pathway
hsa04010  MAPK signaling pathway
hsa04370  VEGF signaling pathway
hsa05200  Pathways in cancer
hsa05210  Colorectal cancer
hsa05225  Hepatocellular carcinoma
Metabolism
Enzyme: CYP3A4 [HSA:1576], UGT1A9 [HSA:54600]
Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EX Other protein kinase inhibitors
     L01EX05 Regorafenib
      D10138  Regorafenib (USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01917  Receptor tyrosine kinase inhibitor
    DG00720  Regorafenib
     D10138  Regorafenib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00720  Regorafenib
     D10138  Regorafenib
  DG02924  UGT substrate
   DG03188  UGT1A9 substrate
    DG00720  Regorafenib
     D10138  Regorafenib
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00720  Regorafenib
    D10138  Regorafenib
  DG01913  ABCG2 substrate
   DG00720  Regorafenib
    D10138  Regorafenib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   TKL group
    BRAF
     D10138  Regorafenib (USAN/INN)
    RAF1
     D10138  Regorafenib (USAN/INN)
  Receptor tyrosine kinases (RTK)
   PDGFR family
    PDGFRB
     D10138  Regorafenib (USAN/INN)
    KIT (CD117)
     D10138  Regorafenib (USAN/INN)
   FGFR family
    FGFR1 (CD331)
     D10138  Regorafenib (USAN/INN)
   VEGFR family
    VEGFR1 (FLT1)
     D10138  Regorafenib (USAN/INN)
    VEGFR2 (KDR)
     D10138  Regorafenib (USAN/INN)
    VEGFR3 (FLT4)
     D10138  Regorafenib (USAN/INN)
   TIE family
    TEK (TIE2, CD202)
     D10138  Regorafenib (USAN/INN)
   RET family
    RET
     D10138  Regorafenib (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10138
 Drug transporters
  D10138
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01917  Receptor tyrosine kinase inhibitor
    DG00720  Regorafenib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00720  Regorafenib
  DG02924  UGT substrate
   DG03188  UGT1A9 substrate
    DG00720  Regorafenib
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00720  Regorafenib
  DG01913  ABCG2 substrate
   DG00720  Regorafenib
Other DBs
CAS: 755037-03-7
PubChem: 135626856
ChEBI: 68647
LigandBox: D10138
LinkDB
KCF data

ATOM        33
            1   C8y C    29.4700  -16.7300
            2   C8x C    29.4700  -18.1300
            3   C8x C    28.2100  -18.8300
            4   C8y C    27.0200  -18.1300
            5   C8x C    27.0200  -16.7300
            6   C8y C    28.2100  -16.0300
            7   X   Cl   30.6600  -16.0300
            8   N1b N    25.7600  -18.8300
            9   C5a C    24.5700  -18.1300
            10  N1b N    23.3800  -18.8300
            11  O5a O    24.5700  -16.7300
            12  C8y C    22.1900  -18.1300
            13  C8y C    21.0000  -18.8300
            14  C8x C    19.7400  -18.1300
            15  C8y C    19.7400  -16.7300
            16  C8x C    20.9300  -16.0300
            17  C8x C    22.1900  -16.7300
            18  O2a O    18.6200  -16.0300
            19  C8y C    17.4300  -16.7300
            20  C8x C    17.4300  -18.1300
            21  C8x C    16.1700  -18.8300
            22  N5x N    14.9800  -18.1300
            23  C8y C    14.9800  -16.6600
            24  C8x C    16.1700  -15.9600
            25  C5a C    13.7900  -16.0300
            26  N1b N    12.5300  -16.7300
            27  O5a O    13.7900  -14.6300
            28  C1a C    11.3400  -16.0300
            29  X   F    21.0000  -20.2300
            30  C1d C    28.2100  -14.6300
            31  X   F    28.2100  -13.2300
            32  X   F    26.8100  -14.6300
            33  X   F    29.6100  -14.6300
BOND        35
            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     4   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   23  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 1
            31   13  29 1
            32    6  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1

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