KEGG   DRUG: Cangrelor
Entry
D03359                      Drug                                   

Name
Cangrelor (USAN/INN)
Formula
C17H25Cl2F3N5O12P3S2
Exact mass
774.9483
Mol weight
776.3592
Structure
Simcomp
Class
Cardiovascular agent
 DG01712  Antiplatelet agent
 DG01950  Antithrombotic agent
  DG01712  Antiplatelet agent
 DG01809  P2Y12 receptor antagonist
Remark
ATC code: B01AC25
Chemical structure group: DG01294
Product (DG01294): D03361<US>
Efficacy
Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
Target
P2RY12 [HSA:64805] [KO:K04298]
  Pathway
hsa04611  Platelet activation
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B01 ANTITHROMBOTIC AGENTS
   B01A ANTITHROMBOTIC AGENTS
    B01AC Platelet aggregation inhibitors excl. heparin
     B01AC25 Cangrelor
      D03359  Cangrelor (USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Purine / pyrimidine
    P2RY12
     D03359  Cangrelor (USAN/INN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D03359
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D03359
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D03359
Other DBs
CAS: 163706-06-7
PubChem: 17397508
ChEBI: 90841
ChEMBL: CHEMBL334966
LigandBox: D03359
KCF data

ATOM        44
            1   C8y C    16.3800  -17.5000
            2   N5x N    16.3800  -18.9000
            3   C8y C    17.5700  -19.6000
            4   C8y C    18.8300  -18.9000
            5   C8y C    18.8300  -17.5000
            6   N5x N    17.5700  -16.8000
            7   N5x N    20.1600  -19.3200
            8   C8x C    20.9300  -18.2000
            9   N4y N    20.1600  -17.0800
            10  S2a S    15.1900  -16.8000
            11  C1b C    14.0000  -17.5000
            12  C1b C    12.8100  -16.8000
            13  C1d C    11.6200  -17.5000
            14  N1b N    17.5700  -21.0000
            15  C1b C    16.3800  -21.7000
            16  C1y C    20.6500  -15.7500
            17  O2x O    21.9800  -15.3300
            18  C1y C    21.9800  -13.9300
            19  C1y C    20.6500  -13.4400
            20  C1y C    19.8100  -14.5600
            21  O1a O    18.4100  -14.5600
            22  O1a O    20.2300  -12.1100
            23  P1b P    25.5500  -13.2300
            24  O2b O    24.3600  -13.9300
            25  C1b C    23.1700  -13.2300
            26  C1b C    15.1900  -21.0000
            27  S2a S    14.0000  -21.7000
            28  C1a C    12.8100  -21.0000
            29  X   F    10.4300  -18.2000
            30  X   F    10.9200  -16.3100
            31  X   F    12.3200  -18.6900
            32  O2c O    26.7400  -13.9300
            33  P1b P    27.9300  -13.2300
            34  C1d C    29.1200  -13.9300
            35  P1b P    30.3100  -13.2300
            36  O1c O    31.5700  -13.9300
            37  O1c O    25.5500  -11.8300
            38  O1c O    25.5500  -14.6300
            39  O1c O    27.9300  -11.8300
            40  O1c O    27.9300  -14.6300
            41  X   Cl   29.1200  -15.3300
            42  X   Cl   29.1200  -12.5300
            43  O1c O    30.3100  -11.8300
            44  O1c O    30.3100  -14.6300
BOND        46
            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     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    3  14 1
            16   15  14 1
            17   16   9 1 #Up
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   20  21 1 #Down
            24   19  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   18  25 1 #Up
            28   15  26 1
            29   26  27 1
            30   27  28 1
            31   13  29 1
            32   13  30 1
            33   13  31 1
            34   23  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   23  37 1
            40   23  38 2
            41   33  39 1
            42   33  40 2
            43   34  41 1
            44   34  42 1
            45   35  43 1
            46   35  44 2

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