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Compounds

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  1. ALA5283571

    Name:
    8-methyl-3-(prop-2-ynyloxy)-5,6,7,8-tetrahydro-4H-isoxazolo[4,5-c]azepine

    Mol. Formula:
    C11H14N2O2

    M.W.:
    206.25

    Type:
    ---

    AlogP:
    1.28

    Polar Surface Area:
    47.29

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.74

    DETAILS
  2. ALA5218950

    Name:
    N-(benzo[d]thiazol-5-yl)-1-((1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl)piperidiShow More⌵

    Mol. Formula:
    C18H21N5O3S2

    M.W.:
    419.53

    19  activity values

    6   unique targets

    Type:
    ---

    AlogP:
    2.38

    Polar Surface Area:
    97.19

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.70

    DETAILS
  3. ALA5218711

    Name:
    Rac-(3R,4R)-N-(benzo[d]thiazol-5-yl)-1-((5-chloro-1-methyl-1H-pyrazol-4-yl)Show More⌵

    Mol. Formula:
    C17H17ClFN5O3S2

    M.W.:
    457.94

    9  activity values

    3   unique targets

    Type:
    ---

    AlogP:
    2.67

    Polar Surface Area:
    97.19

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.65

    DETAILS
  4. ALA5218449

    Name:
    Rac-(3R,4R)-N-(benzo[d]thiazol-5-yl)-3-fluoro-1-((2-methylthiazol-5-yl)sulfShow More⌵

    Mol. Formula:
    C17H17FN4O3S3

    M.W.:
    440.55

    9  activity values

    3   unique targets

    Type:
    ---

    AlogP:
    3.05

    Polar Surface Area:
    92.26

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  5. ALA4249357

    Name:
    1-methyl-4-((6-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)-N-((tetrahydrShow More⌵

    Mol. Formula:
    C25H28N6O2

    M.W.:
    444.54

    5  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.12

    Polar Surface Area:
    86.86

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.49

    DETAILS
  6. ALA4248863

    Name:
    1-methyl-4-(4-(2-methyloxazol-4-yl)benzyl)-N-(tetrahydro-2H-pyran-4-yl)-1H-Show More⌵

    Mol. Formula:
    C25H26N4O3

    M.W.:
    430.51

    5  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.04

    Polar Surface Area:
    82.18

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.52

    DETAILS
  7. ALA4248069

    Name:
    1-methyl-N-(tetrahydro-2H-pyran-4-yl)-4-(4-(thiazol-2-yl)benzyl)-1H-pyrroloShow More⌵

    Mol. Formula:
    C24H24N4O2S

    M.W.:
    432.55

    5  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.20

    Polar Surface Area:
    69.04

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  8. ALA4247625

    Name:
    N-((3S,4R)-3-hydroxytetrahydro-2H-pyran-4-yl)-1-methyl-4-((6-(1-methyl-1H-pShow More⌵

    Mol. Formula:
    C24H26N6O3

    M.W.:
    446.51

    6  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.84

    Polar Surface Area:
    107.09

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.48

    DETAILS
  9. ALA4247253

    Name:
    1-methyl-4-((6-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)-N-(tetrahydroShow More⌵

    Mol. Formula:
    C24H26N6O2

    M.W.:
    430.51

    6  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.87

    Polar Surface Area:
    86.86

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.53

    DETAILS
  10. ALA4245556

    Name:
    N-((1R,2R)-2-hydroxycyclopentyl)-1-methyl-4-((6-(1-methyl-1H-pyrazol-3-yl)pShow More⌵

    Mol. Formula:
    C24H26N6O2

    M.W.:
    430.51

    5  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.60

    Polar Surface Area:
    97.86

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  11. ALA4245109

    Name:
    1-methyl-4-((6-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)-N-(2-oxaspiroShow More⌵

    Mol. Formula:
    C25H26N6O2

    M.W.:
    442.52

    5  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.87

    Polar Surface Area:
    86.86

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  12. ALA4244259

    Name:
    N-((1R,2R)-2-hydroxycyclohexyl)-1-methyl-4-(4-(thiazol-2-yl)benzyl)-1H-pyrrShow More⌵

    Mol. Formula:
    C25H26N4O2S

    M.W.:
    446.58

    5  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.32

    Polar Surface Area:
    80.04

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.48

    DETAILS
  13. ALA4243017

    Name:
    4-(4-(1H-pyrazol-1-yl)benzyl)-1-methyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrrShow More⌵

    Mol. Formula:
    C24H25N5O2

    M.W.:
    415.50

    6  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.26

    Polar Surface Area:
    73.97

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.54

    DETAILS
  14. ALA4241778

    Name:
    1-methyl-N-(tetrahydro-2H-pyran-4-yl)-4-(4-(thiazol-4-yl)benzyl)-1H-pyrroloShow More⌵

    Mol. Formula:
    C24H24N4O2S

    M.W.:
    432.55

    5  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.20

    Polar Surface Area:
    69.04

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  15. ALA4241339

    Name:
    (S)-1-methyl-4-((6-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)-N-((tetraShow More⌵

    Mol. Formula:
    C24H26N6O2

    M.W.:
    430.51

    5  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.87

    Polar Surface Area:
    86.86

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  16. ALA4240142

    Name:
    1-methyl-4-(4-(1-methyl-1H-pyrazol-3-yl)benzyl)-N-(2-oxaspiro[3.3]heptan-6-Show More⌵

    Mol. Formula:
    C26H27N5O2

    M.W.:
    441.54

    4  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.47

    Polar Surface Area:
    73.97

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  17. ALA4238861

    Name:
    4,6-difluoro-N-((1S,2S)-2-hydroxycyclohexyl)-1-((6-(1-methyl-1H-pyrazol-4-yShow More⌵

    Mol. Formula:
    C25H25F2N5O2

    M.W.:
    465.50

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    3.80

    Polar Surface Area:
    84.97

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.47

    DETAILS
  18. ALA4238850

    Name:
    N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-methyl-4-((6-(1-methyl-1H-pyrazoShow More⌵

    Mol. Formula:
    C26H30N6O2

    M.W.:
    458.57

    5  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.65

    Polar Surface Area:
    86.86

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.49

    DETAILS
  19. ALA3824092

    Name:
    3-(2,6-difluoro-4-(1-methyl-1H-benzo[d]imidazol-6-yl)benzyl)pyrido[3,4-d]pyShow More⌵

    Mol. Formula:
    C22H15F2N5O

    M.W.:
    403.39

    6  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    3.67

    Polar Surface Area:
    65.60

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.46

    DETAILS
  20. ALA3823781

    Name:
    3-(2,6-difluoro-4-(isoquinolin-6-yl)benzyl)pyrido[3,4-d]pyrimidin-4(3H)-one

    Mol. Formula:
    C23H14F2N4O

    M.W.:
    400.39

    6  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    4.33

    Polar Surface Area:
    60.67

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
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