KEGG   DRUG: Nintedanib esylate
Entry
D10396                      Drug                                   
Name
Nintedanib esylate (USAN);
Nintedanib ethanesulfonate (JAN);
Ofev (TN)
Product
OFEV (Boehringer Ingelheim Pharmaceuticals)
Formula
C31H33N5O4. C2H6O3S
Exact mass
649.257
Mol weight
649.7571
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Metabolizing enzyme substrate
 DG02924  UGT substrate
Transporter substrate
 DG01665  ABCB1 substrate
Remark
Therapeutic category: 3999
ATC code: L01EX09
Chemical structure group: DG01374
Product (DG01374): D10396<JP/US>
Efficacy
Antifibrosis, Tyrosine kinase inhibitor
  Disease
Idiopathic pulmonary fibrosis [DS:H01299]
Target
VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
VEGFR2 (KDR) [HSA:3791] [KO:K05098]
VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
PDGFR [HSA:5156 5159] [KO:K04363 K05089]
FGFR1 (CD331) [HSA:2260] [KO:K04362]
FGFR2 (CD332) [HSA:2263] [KO:K05093]
FGFR3 (CD333) [HSA:2261] [KO:K05094]
  Pathway
hsa04010  MAPK signaling pathway
hsa04370  VEGF signaling pathway
hsa05200  Pathways in cancer
Metabolism
Enzyme: UGT [KO:K00699]
Transporter: ABCB1 [HSA:5243]
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
     L01EX09 Nintedanib
      D10396  Nintedanib esylate (USAN) <JP/US>
USP drug classification [BR:br08302]
 Respiratory Tract/Pulmonary Agents
  Pulmonary Fibrosis Agents
   Nintedanib
    D10396  Nintedanib esylate (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D10396  Nintedanib esylate (USAN); Nintedanib ethanesulfonate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01374  Nintedanib
    D10396  Nintedanib esylate
 Metabolizing enzyme substrate
  DG02924  UGT substrate
   DG01374  Nintedanib
    D10396  Nintedanib esylate
 Transporter substrate
  DG01665  ABCB1 substrate
   DG01374  Nintedanib
    D10396  Nintedanib esylate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   PDGFR family
    PDGFR
     D10396  Nintedanib esylate (USAN) <JP/US>
   FGFR family
    FGFR1 (CD331)
     D10396  Nintedanib esylate (USAN) <JP/US>
    FGFR2 (CD332)
     D10396  Nintedanib esylate (USAN) <JP/US>
    FGFR3 (CD333)
     D10396  Nintedanib esylate (USAN) <JP/US>
   VEGFR family
    VEGFR1 (FLT1)
     D10396  Nintedanib esylate (USAN) <JP/US>
    VEGFR2 (KDR)
     D10396  Nintedanib esylate (USAN) <JP/US>
    VEGFR3 (FLT4)
     D10396  Nintedanib esylate (USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10396
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10396
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10396
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10396
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10396
 Drug transporters
  D10396
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01374  Nintedanib
 Metabolizing enzyme substrate
  DG02924  UGT substrate
   DG01374  Nintedanib
 Transporter substrate
  DG01665  ABCB1 substrate
   DG01374  Nintedanib
Other DBs
CAS: 656247-18-6
PubChem: 172232489
ChEBI: 85170
KCF data

ATOM        46
            1   S4a S    30.0803  -11.0132
            2   O1d O    30.0803   -9.6159
            3   O1d O    30.0803  -12.4804
            4   C1b C    28.6830  -11.0132
            5   O1d O    31.4776  -11.0132
            6   C1a C    27.9843   -9.8031
            7   C5a C    19.1800  -10.4300
            8   N1c N    17.9900   -9.7300
            9   C8y C    16.8000  -10.4300
            10  C8x C    15.5400   -9.7300
            11  C8y C    14.3500  -10.4300
            12  C8x C    14.3500  -11.8300
            13  C8x C    15.5400  -12.5300
            14  C8x C    16.8000  -11.8300
            15  N1b N    13.1600   -9.8000
            16  O5a O    19.1800  -11.8300
            17  N1y N    21.4200  -10.2200
            18  C1x C    21.4200  -11.6200
            19  C1x C    22.6100  -12.3200
            20  N1y N    23.8000  -11.6200
            21  C1x C    23.8000  -10.2200
            22  C1x C    22.6100   -9.5200
            23  C1a C    25.0600  -12.3200
            24  C1b C    20.1600   -9.5900
            25  C1a C    17.9900   -8.4000
            26  C2c C    12.0400  -10.5700
            27  C2y C    10.7800   -9.9400
            28  C8y C    12.0400  -11.9700
            29  C8x C    10.8500  -12.6700
            30  C8x C    10.8500  -14.0700
            31  C8x C    12.0400  -14.7700
            32  C8x C    13.3000  -14.0700
            33  C8x C    13.3000  -12.6700
            34  C5x C    10.5700   -8.5400
            35  N1x N     9.1700   -8.2600
            36  C8y C     8.4700   -9.5200
            37  C8y C     9.4500  -10.5700
            38  O5x O    11.5500   -7.5600
            39  C8x C     7.1400   -9.8700
            40  C8y C     6.7200  -11.2000
            41  C8x C     7.7000  -12.2500
            42  C8x C     9.1000  -11.9000
            43  O7a O     4.3400  -11.2000
            44  C7a C     5.5300  -11.9000
            45  O6a O     5.5300  -13.3000
            46  C1a C     3.1500  -11.9000
BOND        49
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   9 1
            12   11  15 1
            13    7  16 2
            14    7   8 1
            15    8   9 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  17 1
            22   20  23 1
            23   17  24 1
            24    7  24 1
            25    8  25 1
            26   15  26 1
            27   26  27 2
            28   26  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   32  33 2
            34   28  33 1
            35   27  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   27  37 1
            40   34  38 2
            41   36  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   37  42 2
            46   43  44 1
            47   44  40 1
            48   44  45 2
            49   43  46 1

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