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Compounds

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  1. ALA2112463

    Name:
    (+/-)2-(Bicyclo[2.2.1]hept-2-yloxy)-6,7-dimethoxy-quinoxaline

    Mol. Formula:
    C17H20N2O3

    M.W.:
    300.36

    3  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    3.21

    Polar Surface Area:
    53.47

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.87

    DETAILS
  2. ALA2112462

    Name:
    4-(6,7-Dimethoxy-quinoxalin-2-ylamino)-cyclohexanecarboxylic acid methyl esShow More⌵

    Mol. Formula:
    C18H23N3O4

    M.W.:
    345.40

    Type:
    Small molecule

    AlogP:
    2.79

    Polar Surface Area:
    82.57

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.83

    DETAILS
  3. ALA2111669

    Name:
    4-(6,7-Dimethoxy-quinoxalin-2-ylamino)-cyclohexanecarboxylic acid methyl esShow More⌵

    Mol. Formula:
    C18H23N3O4

    M.W.:
    345.40

    Type:
    Small molecule

    AlogP:
    2.79

    Polar Surface Area:
    82.57

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.83

    DETAILS
  4. ALA2111666

    Name:
    (+/-)2-(Bicyclo[2.2.1]hept-2-yloxy)-6,7-dimethoxy-quinoxaline

    Mol. Formula:
    C17H20N2O3

    M.W.:
    300.36

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.21

    Polar Surface Area:
    53.47

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.87

    DETAILS
  5. ALA1788249

    Name:
    (S)-4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carbothioic acid (1-phenShow More⌵

    Mol. Formula:
    C23H27N5O2S

    M.W.:
    437.57

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.82

    Polar Surface Area:
    63.08

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  6. ALA1744060

    Name:
    (R)-4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carbothioic acid (1-phenShow More⌵

    Mol. Formula:
    C23H27N5O2S

    M.W.:
    437.57

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.82

    Polar Surface Area:
    63.08

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  7. ALA553824

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carboxylic acid thiophen-3-yShow More⌵

    Mol. Formula:
    C19H22ClN5O3S

    M.W.:
    435.94

    18  activity values

    18   unique targets

    Type:
    Small molecule

    AlogP:
    3.06

    Polar Surface Area:
    79.82

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.73

    DETAILS
  8. ALA542494

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carbothioic acid (pyridin-3-Show More⌵

    Mol. Formula:
    C21H26Cl2N6O2S

    M.W.:
    497.45

    11  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    2.65

    Polar Surface Area:
    75.97

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.38

    DETAILS
  9. ALA213743

    Name:
    7-((4-methylpiperazin-1-yl)methyl)-3-(thiophen-3-yl)-1,4-dihydroindeno[1,2-Show More⌵

    Mol. Formula:
    C20H22N4S

    M.W.:
    350.49

    12  activity values

    11   unique targets

    Type:
    Small molecule

    AlogP:
    3.46

    Polar Surface Area:
    35.16

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.61

    DETAILS
  10. ALA343133

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-2-methyl-piperazine-1-carboxylic acid (4-Show More⌵

    Mol. Formula:
    C28H29N5O4

    M.W.:
    499.57

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    5.18

    Polar Surface Area:
    89.05

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.39

    DETAILS
  11. ALA337363

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-2,5-dimethyl-piperazine-1-carboxylic acidShow More⌵

    Mol. Formula:
    C29H31N5O4

    M.W.:
    513.60

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    5.57

    Polar Surface Area:
    89.05

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  12. ALA435627

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carboxylic acid 4-propyl-benShow More⌵

    Mol. Formula:
    C25H31N5O3

    M.W.:
    449.56

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.63

    Polar Surface Area:
    79.82

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS
  13. ALA140457

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carboxylic acid (thiophen-3-Show More⌵

    Mol. Formula:
    C20H23N5O3S

    M.W.:
    413.50

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.74

    Polar Surface Area:
    79.82

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.69

    DETAILS
  14. ALA140972

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carbothioic acid 4-chloro-beShow More⌵

    Mol. Formula:
    C22H24ClN5O2S

    M.W.:
    457.99

    5  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    3.91

    Polar Surface Area:
    63.08

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  15. ALA138980

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carbothioic acid cyclohexylmShow More⌵

    Mol. Formula:
    C22H31N5O2S

    M.W.:
    429.59

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.64

    Polar Surface Area:
    63.08

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.44

    DETAILS
  16. ALA342247

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carboxylic acid thiophen-2-yShow More⌵

    Mol. Formula:
    C19H21N5O3S

    M.W.:
    399.48

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.06

    Polar Surface Area:
    79.82

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.73

    DETAILS
  17. ALA341602

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carbothioic acid cyclohexylmShow More⌵

    Mol. Formula:
    C23H24ClN7O2

    M.W.:
    465.95

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.05

    Polar Surface Area:
    98.90

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
  18. ALA264641

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carbothioic acid 4-isopropylShow More⌵

    Mol. Formula:
    C25H31N5O2S

    M.W.:
    465.62

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.38

    Polar Surface Area:
    63.08

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  19. ALA141461

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carbothioic acid 4-tert-butyShow More⌵

    Mol. Formula:
    C26H33N5O2S

    M.W.:
    479.65

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.55

    Polar Surface Area:
    63.08

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  20. ALA141460

    Name:
    4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carbothioic acid 4-methoxy-bShow More⌵

    Mol. Formula:
    C23H27N5O3S

    M.W.:
    453.57

    5  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    3.26

    Polar Surface Area:
    72.31

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
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