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Compounds

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15 Items

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  1. ALA5273558

    Name:
    3-[2-(tert-butylamino)-1-[[4-[(4-chloro-2-methyl-anilino)methyl]phenyl]methShow More⌵

    Mol. Formula:
    C31H32Cl2N4O4

    M.W.:
    595.53

    Type:
    ---

    AlogP:
    6.71

    Polar Surface Area:
    114.53

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.15

    DETAILS
  2. ALA5288152

    Name:
    4-[(4S)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-Show More⌵

    Mol. Formula:
    C29H27ClN6O3

    M.W.:
    543.03

    Type:
    ---

    AlogP:
    5.77

    Polar Surface Area:
    106.16

    HBA:
    8

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.29

    DETAILS
  3. ALA5267883

    Name:
    (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2Show More⌵

    Mol. Formula:
    C97H144N28O24S4

    M.W.:
    2214.66

    Type:
    ---

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  4. ALA3621947

    Name:
    3-((2S,5S,8S,11S,14S,17S,20S,33S,E)-8-((1H-indol-3-yl)methyl)-33-((S)-2-((2Show More⌵

    Mol. Formula:
    C88H127N17O21

    M.W.:
    1759.08

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  5. ALA2180459

    Name:
    1-(3-(1H-Imidazol-1-yl)propyl)-3-amino-4-benzoyl-5-(4-bromophenyl)-1H-pyrroShow More⌵

    Mol. Formula:
    C23H21BrN4O2

    M.W.:
    465.35

    7  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    3.71

    Polar Surface Area:
    81.22

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.54

    DETAILS
  6. ALA2180458

    Name:
    1-(3-(1H-Imidazol-1-yl)propyl)-4-benzoyl-5-(4-bromophenyl)-3-propoxy-1H-pyrShow More⌵

    Mol. Formula:
    C26H26BrN3O3

    M.W.:
    508.42

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.18

    Polar Surface Area:
    64.43

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  7. ALA2180457

    Name:
    1-(3-(1H-Imidazol-1-yl)propyl)-4-benzoyl-5-(4-bromophenyl)-3-(2-methoxyethoShow More⌵

    Mol. Formula:
    C26H26BrN3O4

    M.W.:
    524.42

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    4.42

    Polar Surface Area:
    73.66

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
  8. ALA2180456

    Name:
    1-(3-(1H-Imidazol-1-yl)propyl)-4-benzoyl-3-(benzyloxy)-5-(4-bromophenyl)-1HShow More⌵

    Mol. Formula:
    C30H26BrN3O3

    M.W.:
    556.46

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.97

    Polar Surface Area:
    64.43

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  9. ALA2180455

    Name:
    1-(3-(1H-Imidazol-1-yl)propyl)-4-benzoyl-5-(4-bromophenyl)-3-(cyclohexyloxyShow More⌵

    Mol. Formula:
    C29H30BrN3O3

    M.W.:
    548.48

    6  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    6.11

    Polar Surface Area:
    64.43

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.30

    DETAILS
  10. ALA2180124

    Name:
    1-(3-(1H-Imidazol-1-yl)propyl)-4-benzoyl-5-(4-bromophenyl)-3-butoxy-1H-pyrrShow More⌵

    Mol. Formula:
    C27H28BrN3O3

    M.W.:
    522.44

    6  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    5.57

    Polar Surface Area:
    64.43

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.24

    DETAILS
  11. ALA2180123

    Name:
    1-(3-(1H-Imidazol-1-yl)propyl)-4-benzoyl-5-(4-bromophenyl)-3-(pentyloxy)-1HShow More⌵

    Mol. Formula:
    C28H30BrN3O3

    M.W.:
    536.47

    6  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    5.96

    Polar Surface Area:
    64.43

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  12. ALA2180122

    Name:
    1-(3-(1H-Imidazol-1-yl)propyl)-4-benzoyl-5-(4-bromophenyl)-3-isopropoxy-1H-Show More⌵

    Mol. Formula:
    C26H26BrN3O3

    M.W.:
    508.42

    14  activity values

    8   unique targets

    Type:
    Small molecule

    AlogP:
    5.18

    Polar Surface Area:
    64.43

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  13. ALA2180121

    Name:
    1-(3-(1H-Imidazol-1-yl)propyl)-4-benzoyl-5-(4-bromophenyl)-3-ethoxy-1H-pyrrShow More⌵

    Mol. Formula:
    C25H24BrN3O3

    M.W.:
    494.39

    6  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    4.79

    Polar Surface Area:
    64.43

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.40

    DETAILS
  14. ALA2180113

    Name:
    1-(3-(1H-imidazol-1-yl)propyl)-4-benzoyl-5-(4-bromophenyl)-3-hydroxy-1H-pyrShow More⌵

    Mol. Formula:
    C23H20BrN3O3

    M.W.:
    466.34

    6  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    4.31

    Polar Surface Area:
    75.43

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.53

    DETAILS
  15. ALA2180087

    Name:
    (R)-1-(3-(1H-Imidazol-1-yl)propyl)-4-benzoyl-5-(4-bromophenyl)-3-(((R)-1-phShow More⌵

    Mol. Formula:
    C31H29BrN4O2

    M.W.:
    569.50

    18  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    6.11

    Polar Surface Area:
    67.23

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
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