KEGG   DRUG: Dolutegravir sodiumHelp
Entry
D10113                      Drug                                   

Name
Dolutegravir sodium (JAN/USAN);
Tivicay (TN)
Product
Formula
C20H18F2N3O5. Na
Exact mass
441.1112
Mol weight
441.3606
Structure
Mol fileKCF fileDB search
Simcomp 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: J05AX12
Chemical structure group: DG00667
Product (DG00667): D10113<JP/US>
Product (mixture): D11282<JP/US> D11522<US> D10600<JP/US>
Efficacy
Antiviral, HIV integrase inhibitor
  Disease
HIV-1 infection [DS:H01563]
Target
HIV-1 integrase
Metabolism
Enzyme: UGT1A1 [HSA:54658]; CYP3A4 [HSA:1576]
Interaction
Transporter inhibition: SLC22A2 [HSA:6582], SLC47A1 [HSA:55244]
Drug interaction
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
    J05AX Other antivirals
     J05AX12 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)
Antiinfectives [br08350.html]
 Antivirals
  D10113
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
Pharmacogenomic biomarkers [br08341.html]
 Polymorphisms and mutations affecting drug response
  D10113
BRITE hierarchy
Other DBs
CAS: 1051375-19-9
PubChem: 135626831
ChEBI: 76007
ChEMBL: CHEMBL1213165
LigandBox: D10113
LinkDB All DBs
KCF data Show

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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