KEGG   DRUG: DaclatasvirHelp
Entry
D10065                      Drug                                   

Name
Daclatasvir (USAN)
Formula
C40H50N8O6
Exact mass
738.3853
Mol weight
738.875
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antiviral
 DG01999  NS5A inhibitor
Enzyme inhibitor
 DG02852  CYP3A inhibitor
 DG02887  UDP-glucuronosyltransferase (UGT) inhibitor
Transporter substrate
 DG01665  ABCB1(P-GP) substrate
Remark
ATC code: J05AP07
Chemical structure group: DG01669
Product (DG01669): D10105<JP/US>
Product (mixture): D10882<JP>
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]
Drug interaction
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)
USP drug classification [BR:br08302]
 Antivirals
  Anti-hepatitis C (HCV) Agents, Direct Acting
   Daclatasvir
    D10065  Daclatasvir (USAN)
BRITE hierarchy
Other DBs
PubChem: 135626785
ChEBI: 82977
ChEMBL: CHEMBL2023898
LigandBox: D10065
LinkDB All DBs
KCF data Show

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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