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Compounds

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  1. ALA5291263

    Name:
    2-(2-(2-(4-(2,6-dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-Show More⌵

    Mol. Formula:
    C43H50N8O10

    M.W.:
    838.92

    Type:
    ---

    AlogP:
    1.40

    Polar Surface Area:
    202.97

    HBA:
    15

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    18

    Passes Ro3:
    N

    QED Weighted:
    0.10

    DETAILS
  2. ALA3350775

    Name:
    Daunomycin derivative

    Mol. Formula:
    C27H29NNaO13P

    M.W.:
    629.49

    6  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    1.15

    Polar Surface Area:
    232.37

    HBA:
    12

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.17

    DETAILS
  3. ALA3350774

    Name:
    Daunomycin derivative

    Mol. Formula:
    C27H28NNa2O13P

    M.W.:
    651.47

    6  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    0.75

    Polar Surface Area:
    229.38

    HBA:
    11

    HBD:
    7

    #RO5 Violations:
    3

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.15

    DETAILS
  4. ALA3350773

    Name:
    Daunomycin derivative

    Mol. Formula:
    C27H28NNaO13S

    M.W.:
    629.57

    6  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    0.46

    Polar Surface Area:
    226.22

    HBA:
    12

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.17

    DETAILS
  5. ALA3350772

    Name:
    Daunomycin derivative

    Mol. Formula:
    C27H29NO13S

    M.W.:
    607.59

    6  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    0.86

    Polar Surface Area:
    229.21

    HBA:
    13

    HBD:
    5

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.19

    DETAILS
  6. ALA2115358

    Name:
    2-Hydroxy-2-phenyl-butyric acid 7-hydroxy-4-oxy-5,6,7,7a-tetrahydro-3H-pyrrShow More⌵

    Mol. Formula:
    C18H23NO5

    M.W.:
    333.38

    13  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    1.22

    Polar Surface Area:
    89.82

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  7. ALA2115356

    Name:
    2-Hydroxy-2-phenyl-butyric acid 7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizinShow More⌵

    Mol. Formula:
    C18H23NO4

    M.W.:
    317.38

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.20

    Polar Surface Area:
    70.00

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  8. ALA2115355

    Name:
    1,4-Dihydroxy-7-(2-hydroxy-2-phenyl-butyryloxymethyl)-2,3,5,7a-tetrahydro-1Show More⌵

    Mol. Formula:
    C18H23NO5

    M.W.:
    333.38

    13  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    1.22

    Polar Surface Area:
    89.82

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  9. ALA2115354

    Name:
    2-Hydroxy-2-phenyl-butyric acid 7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizinShow More⌵

    Mol. Formula:
    C18H23NO4

    M.W.:
    317.38

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.20

    Polar Surface Area:
    70.00

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  10. ALA2115353

    Name:
    4-Hydroxy-7-hydroxymethyl-1-(2-hydroxy-2-phenyl-butyryloxy)-2,3,5,7a-tetrahShow More⌵

    Mol. Formula:
    C18H23NO5

    M.W.:
    333.38

    13  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    1.22

    Polar Surface Area:
    89.82

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  11. ALA2115352

    Name:
    2-Hydroxy-2-phenyl-butyric acid 7-hydroxymethyl-2,3,5,7a-tetrahydro-1H-pyrrShow More⌵

    Mol. Formula:
    C18H23NO4

    M.W.:
    317.38

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.20

    Polar Surface Area:
    70.00

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  12. ALA2114421

    Name:
    2-Hydroxy-2-phenyl-butyric acid 7-hydroxy-4-oxy-5,6,7,7a-tetrahydro-3H-pyrrShow More⌵

    Mol. Formula:
    C18H23NO5

    M.W.:
    333.38

    13  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    1.22

    Polar Surface Area:
    89.82

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  13. ALA2114419

    Name:
    2-Hydroxy-2-phenyl-butyric acid 7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizinShow More⌵

    Mol. Formula:
    C18H23NO4

    M.W.:
    317.38

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.20

    Polar Surface Area:
    70.00

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  14. ALA2114417

    Name:
    2-Hydroxy-2-phenyl-butyric acid 7-hydroxy-4-oxy-5,6,7,7a-tetrahydro-3H-pyrrShow More⌵

    Mol. Formula:
    C18H23NO5

    M.W.:
    333.38

    13  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    1.22

    Polar Surface Area:
    89.82

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  15. ALA2114416

    Name:
    2-Hydroxy-2-phenyl-butyric acid 7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizinShow More⌵

    Mol. Formula:
    C18H23NO4

    M.W.:
    317.38

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.20

    Polar Surface Area:
    70.00

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  16. ALA2114415

    Name:
    4-Hydroxy-7-hydroxymethyl-1-(2-hydroxy-2-phenyl-butyryloxy)-2,3,5,7a-tetrahShow More⌵

    Mol. Formula:
    C18H23NO5

    M.W.:
    333.38

    13  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    1.22

    Polar Surface Area:
    89.82

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  17. ALA2114411

    Name:
    2-Hydroxy-2-phenyl-butyric acid 7-hydroxymethyl-2,3,5,7a-tetrahydro-1H-pyrrShow More⌵

    Mol. Formula:
    C18H23NO4

    M.W.:
    317.38

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.20

    Polar Surface Area:
    70.00

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  18. Usaramine

    Name:
    retrorsine

    Mol. Formula:
    C18H25NO6

    M.W.:
    351.40

    24  activity values

    11   unique targets

    Type:
    Small molecule

    AlogP:
    0.17

    Polar Surface Area:
    96.30

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.39

    DETAILS
  19. ALA488203

    Name:
    integerrimine

    Mol. Formula:
    C18H25NO5

    M.W.:
    335.40

    10  activity values

    8   unique targets

    Type:
    Small molecule

    AlogP:
    1.19

    Polar Surface Area:
    76.07

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.41

    DETAILS
  20. ALA469442

    Name:
    8,9-Dihydroxy-7,8,9-trimethyl-2a-oxy-2,3,4,4a,8,9,12,12b-octahydro-7H-5,11-Show More⌵

    Mol. Formula:
    C16H23NO7

    M.W.:
    341.36

    38  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    -0.38

    Polar Surface Area:
    116.12

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
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