KEGG   DRUG: Daclatasvir dihydrochloride
Entry
D10105                      Drug                                   
Name
Daclatasvir dihydrochloride (USAN);
Daclatasvir hydrochloride (JAN);
Daklinza (TN)
Formula
C40H50N8O6. 2HCl
Exact mass
810.3387
Mol weight
811.7969
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
Target
HCV NS5A [KO:K22275]
  Pathway
ko03230  Viral genome structure
ko03240  Viral replication
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
      D10105  Daclatasvir dihydrochloride (USAN)
Drug groups [BR:br08330]
 Antiviral
  DG03198  Anti-HCV agent
   DG01999  HCV NS5A inhibitor
    DG01669  Daclatasvir
     D10105  Daclatasvir dihydrochloride
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01669  Daclatasvir
     D10105  Daclatasvir dihydrochloride
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01669  Daclatasvir
    D10105  Daclatasvir dihydrochloride
  DG02887  UGT1A1 inhibitor
   DG01669  Daclatasvir
    D10105  Daclatasvir dihydrochloride
 Transporter substrate
  DG01665  ABCB1 substrate
   DG01669  Daclatasvir
    D10105  Daclatasvir dihydrochloride
Antimicrobials [BR:br08307]
 Antivirals
  Genome replication inhibitor
   HCV NS5A/NS5B inhibitor
    D10105  Daclatasvir dihydrochloride (USAN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10105
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10105
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10105
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10105
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10105
 Drug transporters
  D10105
Drug groups [BR:br08330]
 Antiviral
  DG03198  Anti-HCV agent
   DG01999  HCV NS5A inhibitor
    DG01669  Daclatasvir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01669  Daclatasvir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01669  Daclatasvir
  DG02887  UGT1A1 inhibitor
   DG01669  Daclatasvir
 Transporter substrate
  DG01665  ABCB1 substrate
   DG01669  Daclatasvir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Genome replication inhibitor
   HCV NS5A/NS5B inhibitor
    DG01669  Daclatasvir
Other DBs
CAS: 1009119-65-6
PubChem: 135626823
ChEBI: 83800
LigandBox: D10105
KCF data

ATOM        56
            1   C8x C    21.4200  -21.4900
            2   C8y C    21.4200  -22.8900
            3   C8x C    22.6100  -23.5900
            4   C8x C    23.8700  -22.8900
            5   C8y C    23.8700  -21.4900
            6   C8x C    22.6100  -20.7900
            7   C8y C    25.0600  -20.7900
            8   C8x C    26.3200  -21.4900
            9   C8x C    27.5800  -20.7900
            10  C8y C    27.5800  -19.3900
            11  C8x C    26.3900  -18.6900
            12  C8x C    25.0600  -19.3900
            13  C8y C    20.2300  -23.5900
            14  C8x C    18.9000  -23.1700
            15  N5x N    18.0600  -24.3600
            16  C8y C    18.9000  -25.4800
            17  N4x N    20.2300  -25.0600
            18  C8y C    28.7700  -18.6900
            19  C8x C    30.1000  -19.1100
            20  N5x N    30.9400  -17.9200
            21  C8y C    30.1000  -16.8000
            22  N4x N    28.7700  -17.2900
            23  C1y C    30.5200  -15.4700
            24  N1y N    31.8500  -15.0500
            25  C1x C    31.8500  -13.6500
            26  C1x C    30.5200  -13.2300
            27  C1x C    29.6800  -14.3500
            28  C5a C    33.0400  -15.7500
            29  O5a O    34.2300  -15.0500
            30  C1c C    33.0400  -17.1500
            31  N1b N    31.8500  -17.8500
            32  C1c C    34.2300  -17.8500
            33  C7a C    31.8500  -19.2500
            34  O7a O    30.6600  -19.9500
            35  O6a O    33.0400  -19.9500
            36  C1a C    30.6600  -21.3500
            37  C1a C    35.4200  -17.1500
            38  C1a C    34.2300  -19.2500
            39  C1y C    18.4800  -26.8100
            40  N1y N    17.1500  -27.2300
            41  C1x C    17.1500  -28.6300
            42  C1x C    18.4800  -29.0500
            43  C1x C    19.3200  -27.9300
            44  C5a C    15.9600  -26.5300
            45  O5a O    14.7700  -27.2300
            46  C1c C    15.9600  -25.1300
            47  C1c C    14.7700  -24.4300
            48  N1b N    17.2200  -24.4300
            49  C7a C    17.2200  -22.9600
            50  O7a O    18.4100  -22.3300
            51  O6a O    15.9600  -22.2600
            52  C1a C    18.4100  -20.9300
            53  C1a C    13.5800  -25.0600
            54  C1a C    14.7700  -22.9600
            55  X   Cl   27.9300  -25.9700
            56  X   Cl   27.9300  -28.1400
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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Ontology (8)   
   KEGG BRITE (8)   
Drug (2)   
   KEGG DGROUP (1)   
   LigandBox (1)   
Chemical substance (2)   
   PubChem (1)   
   ChEBI (1)   
Gene (1)   
   KEGG ORTHOLOGY (1)   
All databases (13)   

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