KEGG   DRUG: Carotegrast methyl
Entry
D09799                      Drug                                   
Name
Carotegrast methyl (JAN);
Carogra (TN)
Formula
C28H26Cl2N4O5
Exact mass
568.128
Mol weight
569.4358
Structure
Class
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Transporter substrate
 DG02856  SLCO1B1 substrate
 DG02932  SLCO1B3 substrate
Remark
Therapeutic category: 2399
Product: D09799<JP>
Efficacy
Antiasthmatic, Integrin alpha 4 inhibitor
Target
ITGA4/ITGB1 [HSA:3676 3688] [KO:K06483 K05719]
ITGA4/ITGB7 [HSA:3676 3695] [KO:K06483 K06590]
  Pathway
hsa04514  Cell adhesion molecules
hsa04670  Leukocyte transendothelial migration
hsa04672  Intestinal immune network for IgA production
Metabolism
Transporter: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Brite
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   239  Miscellaneous
    2399  Others
     D09799  Carotegrast methyl (JAN)
Drug groups [BR:br08330]
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    D09799  Carotegrast methyl
 Transporter substrate
  DG02856  SLCO1B1 substrate
   D09799  Carotegrast methyl
  DG02932  SLCO1B3 substrate
   D09799  Carotegrast methyl
Target-based classification of drugs [BR:br08310]
 Cell surface molecules and ligands
  Cell adhesion molecules: other families
   Integrins
    ITGA4/ITGB1
     D09799  Carotegrast methyl (JAN) <JP>
    ITGA4/ITGB7
     D09799  Carotegrast methyl (JAN) <JP>
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D09799
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09799
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09799
 Drug transporters
  D09799
Other DBs
CAS: 401905-67-7
PubChem: 124490539
LigandBox: D09799
LinkDB
KCF data

ATOM        39
            1   C8x C    17.7800  -22.2600
            2   C8y C    17.7800  -20.8600
            3   C8x C    19.0400  -20.1600
            4   C8y C    20.2300  -20.8600
            5   C8y C    20.2300  -22.2600
            6   C8x C    19.0400  -22.9600
            7   C8y C    21.4200  -20.1600
            8   N4y N    22.6800  -20.8600
            9   C8y C    22.6800  -22.2600
            10  N4y N    21.4200  -22.9600
            11  C8y C    23.8700  -20.1600
            12  C8x C    23.8700  -18.7600
            13  C8x C    25.0600  -18.0600
            14  C8y C    26.3200  -18.7600
            15  C8x C    26.3200  -20.1600
            16  C8x C    25.0600  -20.8600
            17  C1b C    27.5100  -18.0600
            18  C1c C    28.7000  -18.6900
            19  N1b N    29.8900  -18.0600
            20  C7a C    28.7000  -20.1600
            21  O7a O    29.8900  -20.7900
            22  O6a O    27.4400  -20.8600
            23  C5a C    31.0800  -18.6900
            24  C8y C    32.2700  -18.0600
            25  O5a O    31.0800  -20.1600
            26  C8y C    32.2700  -16.5900
            27  C8x C    33.4600  -15.8900
            28  C8x C    34.7200  -16.5900
            29  C8x C    34.7200  -18.0600
            30  C8y C    33.4600  -18.7600
            31  X   Cl   31.0800  -15.8900
            32  X   Cl   33.4600  -20.1600
            33  N1c N    16.5900  -20.1600
            34  C1a C    15.4000  -20.7900
            35  C1a C    16.5900  -18.7600
            36  C1a C    21.4200  -24.3600
            37  O5x O    23.8700  -22.8900
            38  O5x O    21.4200  -18.7600
            39  C1a C    29.8900  -22.1900
BOND        42
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1 #Down
            23   20  21 1
            24   20  22 2
            25   19  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   24  30 1
            34   26  31 1
            35   30  32 1
            36    2  33 1
            37   33  34 1
            38   33  35 1
            39   10  36 1
            40    9  37 2
            41    7  38 2
            42   21  39 1

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