KEGG   DRUG: Dolutegravir
Entry
D10066                      Drug                                   

Name
Dolutegravir (USAN);
Tivicay (TN)
Formula
C20H19F2N3O5
Exact mass
419.1293
Mol weight
419.3788
Structure
Simcomp
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
 DG02924  UGT substrate
Transporter inhibitor
 DG02863  SLC22A2 (OCT2) inhibitor
 DG02864  SLC47A1 (MATE1) inhibitor
Remark
ATC code: J05AJ03
Chemical structure group: DG00667
Product (DG00667): D10113<JP/US>
Product (mixture): D10600<JP/US> D11522<JP/US>
Efficacy
Antiviral, HIV integrase inhibitor
Comment
Treatment of HIV infection
Target
HIV-1 integrase [KO:K24803]
Metabolism
Enzyme: UGT1A1 [HSA:54658]; CYP3A4 [HSA:1576]
Interaction
Transporter inhibition: SLC22A2 [HSA:6582], SLC47A1 [HSA:55244]
Structure map
map07053  Anti-HIV agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AJ Integrase inhibitors
     J05AJ03 Dolutegravir
      D10066  Dolutegravir (USAN)
Antimicrobials [BR:br08307]
 Antivirals
  Genome replication inhibitor
   HIV integrase inhibitor
    D10066  Dolutegravir (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10066
 Drug transporters
  D10066
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Genome replication inhibitor
   HIV integrase inhibitor
    DG00667  Dolutegravir
Other DBs
CAS: 1051375-16-6
PubChem: 135626786
ChEBI: 76010
ChEMBL: CHEMBL1229211
PDB-CCD: DLU[PDBj]
LigandBox: D10066
LinkDB
KCF data

ATOM        30
            1   C8y C    17.0100  -20.8600
            2   N4y N    17.0100  -19.4600
            3   C8x C    18.2000  -18.7600
            4   C8y C    19.4600  -19.4600
            5   C8y C    19.4600  -20.8600
            6   C8y C    18.2000  -21.5600
            7   C5x C    15.8200  -21.5600
            8   N1y N    14.5600  -20.8600
            9   C1y C    14.5600  -19.4600
            10  C1x C    15.8200  -18.7600
            11  C1y C    13.3700  -21.5600
            12  C1x C    12.1800  -20.8600
            13  C1x C    12.1800  -19.4600
            14  O2x O    13.3700  -18.7600
            15  O5x O    15.8200  -22.9600
            16  O1a O    18.2000  -22.9600
            17  O5x O    20.6500  -21.5600
            18  C5a C    20.6500  -18.7600
            19  N1b N    21.8400  -19.4600
            20  O5a O    20.6500  -17.3600
            21  C1b C    23.0300  -18.7600
            22  C8y C    24.2200  -19.4600
            23  C8x C    25.4100  -18.7600
            24  C8x C    26.6700  -19.4600
            25  C8y C    26.6700  -20.8600
            26  C8x C    25.4800  -21.5600
            27  C8y C    24.2200  -20.8600
            28  X   F    23.0300  -21.5600
            29  X   F    27.8600  -21.5600
            30  C1a C    14.5600  -22.2600
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    7  15 2
            18    6  16 1
            19    5  17 2
            20    4  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   27  28 1
            32   25  29 1
            33   11  30 1 #Down

» Japanese version   » Back

KEGG   DRUG: Dolutegravir sodium
Entry
D10113                      Drug                                   

Name
Dolutegravir sodium (JAN/USAN);
Tivicay (TN)
Product
Formula
C20H18F2N3O5. Na
Exact mass
441.1112
Mol weight
441.3606
Structure
Simcomp
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
 DG02924  UGT substrate
Transporter inhibitor
 DG02863  SLC22A2 (OCT2) inhibitor
 DG02864  SLC47A1 (MATE1) inhibitor
Remark
Therapeutic category: 6250
ATC code: J05AJ03
Chemical structure group: DG00667
Product (DG00667): D10113<JP/US>
Product (mixture): D10600<JP/US> D11282<JP/US> D11522<JP/US>
Efficacy
Antiviral, HIV integrase inhibitor
  Disease
HIV-1 infection [DS:H01563]
Target
HIV-1 integrase [KO:K24803]
Metabolism
Enzyme: UGT1A1 [HSA:54658]; CYP3A4 [HSA:1576]
Interaction
Transporter inhibition: SLC22A2 [HSA:6582], SLC47A1 [HSA:55244]
Structure map
map07053  Anti-HIV agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AJ Integrase inhibitors
     J05AJ03 Dolutegravir
      D10113  Dolutegravir sodium (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Integrase Inhibitors (INSTI)
   Dolutegravir
    D10113  Dolutegravir sodium (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D10113  Dolutegravir sodium (JAN/USAN)
Antimicrobials [BR:br08307]
 Antivirals
  Genome replication inhibitor
   HIV integrase inhibitor
    D10113  Dolutegravir sodium (JAN/USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10113
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10113
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10113
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10113
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10113
 Drug transporters
  D10113
Pharmacogenomic biomarkers [br08341.html]
 Polymorphisms and mutations affecting drug response
  D10113
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Genome replication inhibitor
   HIV integrase inhibitor
    DG00667  Dolutegravir
Other DBs
CAS: 1051375-19-9
PubChem: 135626831
ChEBI: 76007
ChEMBL: CHEMBL1213165
LigandBox: D10113
LinkDB
KCF data

ATOM        31
            1   C8y C    21.5600  -21.8400
            2   N4y N    21.5600  -20.4400
            3   C8x C    22.7500  -19.7400
            4   C8y C    24.0100  -20.4400
            5   C8y C    24.0100  -21.8400
            6   C8y C    22.7500  -22.5400
            7   C5x C    20.3700  -22.5400
            8   N1y N    19.1100  -21.8400
            9   C1y C    19.1100  -20.4400
            10  C1x C    20.3700  -19.7400
            11  C1y C    17.8500  -22.5400
            12  C1x C    16.6600  -21.8400
            13  C1x C    16.6600  -20.4400
            14  O2x O    17.8500  -19.7400
            15  O5x O    20.3700  -23.9400
            16  O1a O    22.7500  -23.9400 #-
            17  O5x O    25.2000  -22.5400
            18  C5a C    25.2000  -19.7400
            19  N1b N    26.3900  -20.4400
            20  O5a O    25.2000  -18.3400
            21  C1b C    27.5800  -19.7400
            22  C8y C    28.7700  -20.4400
            23  C8x C    29.9600  -19.7400
            24  C8x C    31.2200  -20.4400
            25  C8y C    31.2200  -21.8400
            26  C8x C    30.0300  -22.5400
            27  C8y C    28.7700  -21.8400
            28  X   F    27.5800  -22.5400
            29  X   F    32.4100  -22.5400
            30  C1a C    19.1100  -23.2400
            31  Z   Na   24.6400  -24.5700 #+
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    7  15 2
            18    6  16 1
            19    5  17 2
            20    4  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   27  28 1
            32   25  29 1
            33   11  30 1 #Down

» Japanese version   » Back

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