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Compounds

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  1. ALA3979401

    Name:
    US9006282, Example 2, Compound 5::US9102656, Examp
    Show More⌵

    Mol. Formula:
    C33H42FN3O5S

    M.W.:
    611.78

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    6.72

    Polar Surface Area:
    90.85

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.25

    DETAILS
  2. ALA3965745

    Name:
    US9006282, Example 2, Compound 6::US9102656, Examp
    Show More⌵

    Mol. Formula:
    C32H38FN3O5S

    M.W.:
    595.74

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    6.11

    Polar Surface Area:
    90.85

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  3. ALA3951152

    Name:
    (3R,5S)-7-(4-(4-fluorophenyl)-2-isopropylquinolin-
    Show More⌵

    Mol. Formula:
    C25H26FNO4

    M.W.:
    423.48

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.76

    Polar Surface Area:
    90.65

    HBA:
    4

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.49

    DETAILS
  4. ALA3894296

    Name:
    US9006282, Example 2, Compound 7::US9102656, Examp
    Show More⌵

    Mol. Formula:
    C31H35Cl3FN3O5S

    M.W.:
    687.06

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    7.29

    Polar Surface Area:
    90.85

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.20

    DETAILS
  5. ALA3677720

    Name:
    US9006282, Example 3, Compound 9

    Mol. Formula:
    C41H43FN2O6

    M.W.:
    678.80

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    8.69

    Polar Surface Area:
    91.18

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  6. ALA3677719

    Name:
    US9006282, Example 3, Compound 8

    Mol. Formula:
    C43H45FN2O4

    M.W.:
    672.84

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    10.02

    Polar Surface Area:
    61.72

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    14

    Passes Ro3:
    N

    QED Weighted:
    0.12

    DETAILS
  7. ALA3677718

    Name:
    US9006282, Example 3, Compound 7

    Mol. Formula:
    C44H49FN2O4

    M.W.:
    688.88

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    10.63

    Polar Surface Area:
    61.72

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  8. ALA3677717

    Name:
    US9006282, Example 3, Compound 6

    Mol. Formula:
    C43H47FN2O4

    M.W.:
    674.86

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    10.24

    Polar Surface Area:
    61.72

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    13

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  9. ALA3677716

    Name:
    US9006282, Example 3, Compound 5

    Mol. Formula:
    C39H45FN2O4

    M.W.:
    624.80

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    8.94

    Polar Surface Area:
    72.72

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.18

    DETAILS
  10. ALA3677715

    Name:
    US9006282, Example 3, Compound 4

    Mol. Formula:
    C36H41FN2O4

    M.W.:
    584.73

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    8.02

    Polar Surface Area:
    72.72

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.19

    DETAILS
  11. ALA3677714

    Name:
    US9006282, Example 3, Compound 3

    Mol. Formula:
    C40H40FN3O5

    M.W.:
    661.77

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    8.50

    Polar Surface Area:
    91.68

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  12. ALA3677713

    Name:
    US9006282, Example 2, Compound 11::US9102656, Exam
    Show More⌵

    Mol. Formula:
    C25H34FN3O5S

    M.W.:
    507.63

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.11

    Polar Surface Area:
    101.85

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  13. ALA3677712

    Name:
    US9006282, Example 2, Compound 10::US9102656, Exam
    Show More⌵

    Mol. Formula:
    C24H29Cl3FN3O5S

    M.W.:
    596.94

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    5.07

    Polar Surface Area:
    101.85

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  14. ALA3677711

    Name:
    US9006282, Example 2, Compound 9::US9102656, Examp
    Show More⌵

    Mol. Formula:
    C30H36FN3O7S

    M.W.:
    601.70

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.78

    Polar Surface Area:
    120.31

    HBA:
    9

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  15. ALA3677710

    Name:
    US9006282, Example 2, Compound 8::US9102656, Examp
    Show More⌵

    Mol. Formula:
    C28H29F4N3O5S

    M.W.:
    595.62

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    5.18

    Polar Surface Area:
    101.85

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  16. ALA3677706

    Name:
    US9006282, Example 2, Compound 4::US9102656, Examp
    Show More⌵

    Mol. Formula:
    C32H40FN3O5S

    M.W.:
    597.75

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    6.33

    Polar Surface Area:
    90.85

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  17. ALA3677705

    Name:
    US9006282, Example 2, Compound 3::US9102656, Examp
    Show More⌵

    Mol. Formula:
    C31H37FN4O6S

    M.W.:
    612.72

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    5.37

    Polar Surface Area:
    120.81

    HBA:
    9

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  18. ALA3677704

    Name:
    US9006282, Example 2, Compound 2::US9102656, Examp
    Show More⌵

    Mol. Formula:
    C29H33FN4O6S

    M.W.:
    584.67

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.59

    Polar Surface Area:
    120.81

    HBA:
    9

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  19. ALA3392241

    Name:
    Atromid-S sodium

    Cas Number:
    7314-47-8

    Mol. Formula:
    C10H10ClNaO3

    M.W.:
    236.63

    5  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    2.58

    Polar Surface Area:
    46.53

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    Y

    QED Weighted:
    0.84

    DETAILS
  20. ALA3350220

    Name:
    2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrah
    Show More⌵

    Mol. Formula:
    C23H34O5

    M.W.:
    390.52

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.95

    Polar Surface Area:
    72.83

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.70

    DETAILS
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