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
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
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

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