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Compounds

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  1. ALA3423237

    Name:
    N-((1,3-Diphenyl-1H-pyrazol-4-yl)methyl)-4-methylaniline

    Mol. Formula:
    C23H21N3

    M.W.:
    339.44

    17  activity values

    13   unique targets

    Type:
    Small molecule

    AlogP:
    5.46

    Polar Surface Area:
    29.85

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.52

    DETAILS
  2. ALA3423236

    Name:
    4-Chloro-N-((3-(4-trifluoromethyl)phenyl)1-phenyl-1H-pyrazol-4-yl)methyl)anShow More⌵

    Mol. Formula:
    C23H17ClF3N3

    M.W.:
    427.86

    14  activity values

    12   unique targets

    Type:
    Small molecule

    AlogP:
    6.82

    Polar Surface Area:
    29.85

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.38

    DETAILS
  3. ALA3423235

    Name:
    4-Chloro-N-((1,3-diphenyl-1H-pyrazol-4-yl)methyl)aniline

    Mol. Formula:
    C22H18ClN3

    M.W.:
    359.86

    17  activity values

    13   unique targets

    Type:
    Small molecule

    AlogP:
    5.80

    Polar Surface Area:
    29.85

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.49

    DETAILS
  4. ALA3264950

    Name:
    3-(4-fluoro-)-phenyl-7a-methyl-7,7a-dihydrofuro[3,2-d][1,2]oxathiin-5,5-dioShow More⌵

    Mol. Formula:
    C13H11FO5S

    M.W.:
    298.29

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.25

    Polar Surface Area:
    69.67

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.58

    DETAILS
  5. ALA3264949

    Name:
    3-(3-fluoro-)-phenyl-7a-methyl-7,7a-dihydrofuro[3,2-d][1,2]oxathiin-5,5-dioShow More⌵

    Mol. Formula:
    C13H11FO5S

    M.W.:
    298.29

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.25

    Polar Surface Area:
    69.67

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.58

    DETAILS
  6. ALA3264948

    Name:
    3-(2-fluoro-)-phenyl-7a-methyl-7,7a-dihydrofuro[3,2-d][1,2]oxathiin-5,5-dioShow More⌵

    Mol. Formula:
    C13H11FO5S

    M.W.:
    298.29

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.25

    Polar Surface Area:
    69.67

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.58

    DETAILS
  7. ALA3264947

    Name:
    3-(3,4-difluoro-)-phenyl-7a-methyl-7,7a-dihydrofuro[3,2-d][1,2]oxathiin-5,5Show More⌵

    Mol. Formula:
    C13H10F2O5S

    M.W.:
    316.28

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.39

    Polar Surface Area:
    69.67

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.58

    DETAILS
  8. ALA3264946

    Name:
    3-(4-methoxy-)-phenyl-7a-methyl-7,7a-dihydrofuro[3,2-d][1,2]oxathiin-5,5-diShow More⌵

    Mol. Formula:
    C14H14O6S

    M.W.:
    310.33

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.12

    Polar Surface Area:
    78.90

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.60

    DETAILS
  9. ALA3264945

    Name:
    3-(4-bromo-)-phenyl-7a-methyl-7,7a-dihydrofuro[3,2-d][1,2]oxathiin-5,5-dioxShow More⌵

    Mol. Formula:
    C13H11BrO5S

    M.W.:
    359.20

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.88

    Polar Surface Area:
    69.67

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.57

    DETAILS
  10. ALA3264944

    Name:
    3-(2-bromo-)-phenyl-7a-methyl-7,7a-dihydrofuro[3,2-d][1,2]oxathiin-5,5-dioxShow More⌵

    Mol. Formula:
    C13H11BrO5S

    M.W.:
    359.20

    3  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.88

    Polar Surface Area:
    69.67

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.57

    DETAILS
  11. ALA3264943

    Name:
    3-phenyl-7a-methyl-7,7a-dihydrofuro[3,2-d][1,2]oxathiin-5,5-dioxide-2(4H)-oShow More⌵

    Mol. Formula:
    C13H12O5S

    M.W.:
    280.30

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.12

    Polar Surface Area:
    69.67

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.57

    DETAILS
  12. ALA3264942

    Name:
    3-(4-chloro-)-phenyl-7a-methyl-7,7a-dihydrofuro[3,2-d][1,2]oxathiin-5,5-dioShow More⌵

    Mol. Formula:
    C13H11ClO5S

    M.W.:
    314.75

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.77

    Polar Surface Area:
    69.67

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.58

    DETAILS
  13. ALA3264941

    Name:
    3-(4-methyl-)-phenyl-7a-methyl-7,7a-dihydrofuro[3,2-d][1,2]oxathiin-5,5-dioShow More⌵

    Mol. Formula:
    C14H14O5S

    M.W.:
    294.33

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.42

    Polar Surface Area:
    69.67

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.58

    DETAILS
  14. ALA3264940

    Name:
    7a-Methyl-5,5-dioxo-3-(4-trifluoromethyl-phenyl)-4,5,7,7a-tetrahydro-1,6-diShow More⌵

    Mol. Formula:
    C14H11F3O5S

    M.W.:
    348.30

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    2.13

    Polar Surface Area:
    69.67

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.57

    DETAILS
  15. ALA3128175

    Name:
    2-Phenyl-1-[(2S)-2-{5-[4-(4-{2-[(2S)-1-(2-phenylacetyl)-pyrrolidin-2-yl]-1HShow More⌵

    Mol. Formula:
    C42H40N6O2

    M.W.:
    660.82

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    7.95

    Polar Surface Area:
    97.98

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.16

    DETAILS
  16. ALA3128174

    Name:
    (2S)-1-[(2R)-2-(Dimethylamino)-2-phenylacetyl]-N-[4-(2-{3-[(2S)-1-[(2R)-2-(Show More⌵

    Mol. Formula:
    C45H49N7O5

    M.W.:
    767.93

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    6.47

    Polar Surface Area:
    131.33

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.15

    DETAILS
  17. ALA3128173

    Name:
    (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-(2-{3-[(2S)-1-[(2R)-2-(Show More⌵

    Mol. Formula:
    C45H49N7O5

    M.W.:
    767.93

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    6.47

    Polar Surface Area:
    131.33

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.15

    DETAILS
  18. ALA3128171

    Name:
    (S)-1-((S)-2-(Dimethylamino)-2-phenylacetyl)-N-(4-(5-(2-((S)-1-((R)-2-(dimeShow More⌵

    Mol. Formula:
    C45H48N8O4

    M.W.:
    764.93

    5  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    7.08

    Polar Surface Area:
    130.91

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  19. ALA3128170

    Name:
    (1R)-2-((2S)-2-(5-(2-(2-((2S)-1-((2R)-2-(Dimethylamino)-2-phenylacetyl)-2-pShow More⌵

    Mol. Formula:
    C45H47N9O3

    M.W.:
    761.93

    5  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    7.69

    Polar Surface Area:
    130.49

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.15

    DETAILS
  20. ALA3128089

    Name:
    (2S)-1-[(2R)-2-(Dimethylamino)-2-phenylacetyl]-N-[4-(2-{4-[(2S)-1-[(2R)-2-(Show More⌵

    Mol. Formula:
    C45H49N7O5

    M.W.:
    767.93

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    6.47

    Polar Surface Area:
    131.33

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.15

    DETAILS
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