KEGG   DRUG: Daclatasvir
Entry
D10065                      Drug                                   

Name
Daclatasvir (USAN)
Formula
C40H50N8O6
Exact mass
738.3853
Mol weight
738.875
Structure
Simcomp
Class
Antiviral
 DG03198  Anti-HCV agent
  DG01999  HCV NS5A inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
 DG02887  UGT1A1 inhibitor
Transporter substrate
 DG01665  ABCB1 substrate
Remark
ATC code: J05AP07
Chemical structure group: DG01669
Efficacy
Antiviral, NS5A inhibitor
Comment
Treatment of hepatitis C
Target
HCV NS5A [KO:K22275]
  Pathway
ko05160  Hepatitis C
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
CYP inhibition: CYP3A [HSA:1576 1577 1551]
Enzyme inhibition: UGT1A1 [HSA:54658]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AP Antivirals for treatment of HCV infections
     J05AP07 Daclatasvir
      D10065  Daclatasvir (USAN)
Antimicrobials [BR:br08307]
 Antivirals
  Genome replication inhibitor
   HCV NS5A/NS5B inhibitor
    D10065  Daclatasvir (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10065
 Drug transporters
  D10065
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Genome replication inhibitor
   HCV NS5A/NS5B inhibitor
    DG01669  Daclatasvir
Other DBs
PubChem: 135626785
ChEBI: 82977
ChEMBL: CHEMBL2023898
LigandBox: D10065
LinkDB
KCF data

ATOM        54
            1   C8x C    19.8800  -21.7700
            2   C8y C    19.8800  -23.1700
            3   C8x C    21.0700  -23.8700
            4   C8x C    22.3300  -23.1700
            5   C8y C    22.3300  -21.7700
            6   C8x C    21.0700  -21.0700
            7   C8y C    23.5200  -21.0700
            8   C8x C    24.7100  -21.7700
            9   C8x C    25.9700  -21.0700
            10  C8y C    25.9700  -19.6700
            11  C8x C    24.7800  -18.9700
            12  C8x C    23.5200  -19.6700
            13  C8y C    18.6900  -23.8700
            14  C8x C    17.3600  -23.4500
            15  N5x N    16.5200  -24.5700
            16  C8y C    17.3600  -25.6900
            17  N4x N    18.6900  -25.2700
            18  C8y C    27.1600  -18.9700
            19  C8x C    28.4900  -19.3900
            20  N5x N    29.3300  -18.2000
            21  C8y C    28.4900  -17.0800
            22  N4x N    27.1600  -17.5700
            23  C1y C    28.9100  -15.7500
            24  N1y N    30.2400  -15.3300
            25  C1x C    30.2400  -13.9300
            26  C1x C    28.9100  -13.5100
            27  C1x C    28.0700  -14.6300
            28  C5a C    31.4300  -16.0300
            29  O5a O    32.6200  -15.3300
            30  C1c C    31.4300  -17.4300
            31  N1b N    30.2400  -18.1300
            32  C1c C    32.6200  -18.1300
            33  C7a C    30.2400  -19.5300
            34  O7a O    29.0500  -20.2300
            35  O6a O    31.4300  -20.2300
            36  C1a C    29.0500  -21.6300
            37  C1a C    33.8100  -17.4300
            38  C1a C    32.6200  -19.5300
            39  C1y C    16.9400  -27.0200
            40  N1y N    15.6100  -27.4400
            41  C1x C    15.6100  -28.8400
            42  C1x C    16.9400  -29.2600
            43  C1x C    17.7800  -28.1400
            44  C5a C    14.4200  -26.7400
            45  O5a O    13.2300  -27.4400
            46  C1c C    14.4200  -25.3400
            47  C1c C    13.2076  -24.6400
            48  N1b N    15.6324  -24.6400
            49  C7a C    15.6324  -23.2400
            50  O7a O    16.8279  -22.5496
            51  O6a O    14.4033  -22.5302
            52  C1a C    16.8279  -21.1496
            53  C1a C    12.0121  -25.3304
            54  C1a C    13.2075  -23.2402
BOND        59
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    2  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
            20   10  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   18  22 1
            26   23  21 1 #Down
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   23  27 1
            32   24  28 1
            33   28  29 2
            34   28  30 1
            35   30  31 1
            36   30  32 1 #Down
            37   31  33 1
            38   33  34 1
            39   33  35 2
            40   34  36 1
            41   32  37 1
            42   32  38 1
            43   39  16 1 #Down
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   39  43 1
            49   44  40 1
            50   44  45 2
            51   44  46 1
            52   46  47 1 #Down
            53   46  48 1
            54   48  49 1
            55   49  50 1
            56   49  51 2
            57   50  52 1
            58   47  53 1
            59   47  54 1

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