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Compounds

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  1. ALA4874753

    Name:
    (E/Z)-2-((3-((2-fluoro-9H-fluoren-9-ylidene)methyl)pyridin-2-yl)oxy)ethan-1Show More⌵

    Mol. Formula:
    C21H17FN2O

    M.W.:
    332.38

    83  activity values

    25   unique targets

    Type:
    Unknown

    AlogP:
    4.13

    Polar Surface Area:
    48.14

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.61

    DETAILS
  2. ALA4290234

    Name:
    (1aR,7aS,10aS,10bS,E)-5-((4-(3-Chlorophenyl)-1H-1,2,3-triazol-1-yl)methyl)-Show More⌵

    Mol. Formula:
    C23H24ClN3O3

    M.W.:
    425.92

    63  activity values

    61   unique targets

    Type:
    Small molecule

    AlogP:
    4.35

    Polar Surface Area:
    69.54

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.32

    DETAILS
  3. ALA4284815

    Name:
    (1aR,7aS,10aS,10bS,E)-1a-Methyl-8-methylene-5-((4-(2,4,5-trimethylphenyl)-1Show More⌵

    Mol. Formula:
    C26H31N3O3

    M.W.:
    433.55

    61  activity values

    61   unique targets

    Type:
    Small molecule

    AlogP:
    4.63

    Polar Surface Area:
    69.54

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.31

    DETAILS
  4. ALA4284479

    Name:
    (1aR,7aS,10aS,10bS,E)-5-((4-(3,5-bis(Trifluoromethyl)phenyl)-1H-1,2,3-triazShow More⌵

    Mol. Formula:
    C25H23F6N3O3

    M.W.:
    527.47

    79  activity values

    62   unique targets

    Type:
    Small molecule

    AlogP:
    5.74

    Polar Surface Area:
    69.54

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.17

    DETAILS
  5. ALA4280082

    Name:
    (1aR,7aS,10aS,10bS,E)-1a-Methyl-8-methylene-5-((4-(2-(trifluoromethyl)phenyShow More⌵

    Mol. Formula:
    C24H24F3N3O3

    M.W.:
    459.47

    61  activity values

    61   unique targets

    Type:
    Small molecule

    AlogP:
    4.72

    Polar Surface Area:
    69.54

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.29

    DETAILS
  6. ALA4130266

    Name:
    3,6-Anhydro-2,8-dideoxy-D-glycero-D-gluco-octano-1,4-lactone

    Mol. Formula:
    C10H14O6

    M.W.:
    230.22

    60  activity values

    60   unique targets

    Type:
    Small molecule

    AlogP:
    -0.62

    Polar Surface Area:
    82.06

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  7. ALA4127910

    Name:
    3,6-Anhydro-2,8-dideoxy-L-glycero-L-gluco-octano-1,4-lactone; Protulactone Show More⌵

    Mol. Formula:
    C10H14O6

    M.W.:
    230.22

    60  activity values

    60   unique targets

    Type:
    Small molecule

    AlogP:
    -0.62

    Polar Surface Area:
    82.06

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  8. ALA4126988

    Name:
    3,6-Anhydro-2,8-dideoxy-L-glycero-D-gluco-octano-1,4-lactone

    Mol. Formula:
    C10H14O6

    M.W.:
    230.22

    60  activity values

    60   unique targets

    Type:
    Small molecule

    AlogP:
    -0.62

    Polar Surface Area:
    82.06

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  9. ALA4126520

    Name:
    3,6-Anhydro-2,8-dideoxy-D-glycero-L-gluco-octano-1,4-lactone; 7-epi-protulaShow More⌵

    Mol. Formula:
    C10H14O6

    M.W.:
    230.22

    60  activity values

    60   unique targets

    Type:
    Small molecule

    AlogP:
    -0.62

    Polar Surface Area:
    82.06

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  10. ALA4103520

    Name:
    3-Chloro-6-(3-(1H-Imidazol-1-yl)propyl)-9-methoxy-5H-pyrido-[3',2':4,5]cyclShow More⌵

    Mol. Formula:
    C22H17ClN4O3

    M.W.:
    420.86

    29  activity values

    11   unique targets

    Type:
    Small molecule

    AlogP:
    3.56

    Polar Surface Area:
    79.01

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.43

    DETAILS
  11. ALA4101133

    Name:
    3-Fluoro-6-(3-(4-hydroxypiperidin-1-yl)propyl)-9-methoxy-5H-pyrido[3',2':4,Show More⌵

    Mol. Formula:
    C24H24FN3O4

    M.W.:
    437.47

    11  activity values

    11   unique targets

    Type:
    Small molecule

    AlogP:
    2.60

    Polar Surface Area:
    84.66

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.52

    DETAILS
  12. ALA4099136

    Name:
    3-Chloro-9-methoxy-6-(3-morpholinopropyl)-5H-pyrido-[3',2':4,5]cyclopenta[1Show More⌵

    Mol. Formula:
    C23H22ClN3O4

    M.W.:
    439.90

    10  activity values

    10   unique targets

    Type:
    Small molecule

    AlogP:
    2.99

    Polar Surface Area:
    73.66

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.48

    DETAILS
  13. ALA4094373

    Name:
    3-Fluoro-9-methoxy-6-(3-(pyrrolidin-1-yl)propyl)-5H-pyrido-[3',2':4,5]cycloShow More⌵

    Mol. Formula:
    C23H22FN3O3

    M.W.:
    407.45

    11  activity values

    11   unique targets

    Type:
    Small molecule

    AlogP:
    3.24

    Polar Surface Area:
    64.43

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  14. ALA4090922

    Name:
    3-Chloro-9-methoxy-6-(3-(piperazin-1-yl)propyl)-5H-pyrido-[3',2':4,5]cyclopShow More⌵

    Mol. Formula:
    C23H23ClN4O3

    M.W.:
    438.92

    11  activity values

    11   unique targets

    Type:
    Small molecule

    AlogP:
    2.57

    Polar Surface Area:
    76.46

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.52

    DETAILS
  15. ALA4088041

    Name:
    Xylorumphiin n

    Mol. Formula:
    C36H48O13

    M.W.:
    688.77

    58  activity values

    58   unique targets

    Type:
    Small molecule

    AlogP:
    2.89

    Polar Surface Area:
    181.19

    HBA:
    13

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  16. ALA4085641

    Name:
    3-Fluoro-6-(3-(isopropylamino)propyl)-9-methoxy-5H-pyrido-[3',2':4,5]cyclopShow More⌵

    Mol. Formula:
    C22H22FN3O3

    M.W.:
    395.43

    11  activity values

    11   unique targets

    Type:
    Small molecule

    AlogP:
    3.14

    Polar Surface Area:
    73.22

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  17. ALA4083140

    Name:
    3-Chloro-6-(3-(4-hydroxypiperidin-1-yl)propyl)-9-methoxy-5H-pyrido[3',2':4,Show More⌵

    Mol. Formula:
    C24H24ClN3O4

    M.W.:
    453.93

    12  activity values

    12   unique targets

    Type:
    Small molecule

    AlogP:
    3.12

    Polar Surface Area:
    84.66

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.50

    DETAILS
  18. ALA4079995

    Name:
    3-Fluoro-6-(3-(1H-imidazol-1-yl)propyl)-9-methoxy-5H-pyrido-[3',2':4,5]-cycShow More⌵

    Mol. Formula:
    C22H17FN4O3

    M.W.:
    404.40

    29  activity values

    14   unique targets

    Type:
    Small molecule

    AlogP:
    3.04

    Polar Surface Area:
    79.01

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  19. ALA4079374

    Name:
    Xylorumphiin L

    Mol. Formula:
    C36H48O11

    M.W.:
    656.77

    58  activity values

    58   unique targets

    Type:
    Small molecule

    AlogP:
    5.14

    Polar Surface Area:
    147.94

    HBA:
    11

    HBD:
    ---

    #RO5 Violations:
    3

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  20. ALA4079315

    Name:
    3-Chloro-9-methoxy-6-(3-(ethylamino)propyl)-5H-pyrido-[3',2':4,5]cyclopentaShow More⌵

    Mol. Formula:
    C21H20ClN3O3

    M.W.:
    397.86

    11  activity values

    11   unique targets

    Type:
    Small molecule

    AlogP:
    3.27

    Polar Surface Area:
    73.22

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
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