KEGG   DRUG: Dolutegravir
Entry
D10066                      Drug                                   
Name
Dolutegravir (USAN);
Tivicay (TN)
Formula
C20H19F2N3O5
Exact mass
419.1293
Mol weight
419.3788
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG03135  HIV integrase inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02924  UGT substrate
  DG03183  UGT1A1 substrate
Transporter inhibitor
 DG02863  SLC22A2 inhibitor
 DG02864  SLC47A1 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)
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG03135  HIV integrase inhibitor
    DG00667  Dolutegravir
     D10066  Dolutegravir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00667  Dolutegravir
     D10066  Dolutegravir
  DG02924  UGT substrate
   DG03183  UGT1A1 substrate
    DG00667  Dolutegravir
     D10066  Dolutegravir
 Transporter inhibitor
  DG02863  SLC22A2 inhibitor
   DG00667  Dolutegravir
    D10066  Dolutegravir
  DG02864  SLC47A1 inhibitor
   DG00667  Dolutegravir
    D10066  Dolutegravir
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
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG03135  HIV integrase inhibitor
    DG00667  Dolutegravir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00667  Dolutegravir
  DG02924  UGT substrate
   DG03183  UGT1A1 substrate
    DG00667  Dolutegravir
 Transporter inhibitor
  DG02863  SLC22A2 inhibitor
   DG00667  Dolutegravir
  DG02864  SLC47A1 inhibitor
   DG00667  Dolutegravir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Genome replication inhibitor
   HIV integrase inhibitor
    DG00667  Dolutegravir
Other DBs
CAS: 1051375-16-6
PubChem: 135626786
ChEBI: 76010
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

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