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Compounds

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  1. ALA3526300

    Name:
    [3H]Tiotropium bromide

    Mol. Formula:
    C19H22BrNO4S2

    M.W.:
    472.43

    14  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    2.35

    Polar Surface Area:
    59.06

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.49

    DETAILS
  2. ALA2398471

    Name:
    (S)-2-amino-5-(4-((amino(phenethylamino)methyleneaminooxy)methyl)phenylaminShow More⌵

    Mol. Formula:
    C21H27N5O4

    M.W.:
    413.48

    6  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.40

    Polar Surface Area:
    152.06

    HBA:
    5

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  3. ALA2398470

    Name:
    (2S,23S)-2,23-diamino-5,10,15,20-tetraoxo-13-(phenethylamino)-11-oxa-6,12,1Show More⌵

    Mol. Formula:
    C27H41N7O9

    M.W.:
    607.67

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    -1.07

    Polar Surface Area:
    264.63

    HBA:
    10

    HBD:
    8

    #RO5 Violations:
    2

    #Rotatable Bonds:
    20

    Passes Ro3:
    N

    QED Weighted:
    0.03

    DETAILS
  4. ALA2326636

    Name:
    (2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,5Show More⌵

    Mol. Formula:
    C204H301N51O64

    M.W.:
    4491.94

    17  activity values

    6   unique targets

    Type:
    Protein

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  5. ALA2326372

    Name:
    (4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S)-40-((7S,10S,13S,16S,19SShow More⌵

    Mol. Formula:
    C149H228N40O54

    M.W.:
    3443.69

    21  activity values

    7   unique targets

    Type:
    Unknown

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  6. Petunidin 3-O-glucoside

    Name:
    Petunidin 3-glucoside

    Mol. Formula:
    C22H23O12+

    M.W.:
    479.41

    32  activity values

    5   unique targets

    Type:
    Small molecule

    AlogP:
    0.39

    Polar Surface Area:
    200.83

    HBA:
    11

    HBD:
    8

    #RO5 Violations:
    2

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.19

    DETAILS
  7. ALA448837

    Name:
    11-(4-chlorophenyl)-7-(4-chlorophenylmethylene)-3-(2-thienyl)-2,3,7,8,9,10-Show More⌵

    Mol. Formula:
    C31H22ClN5O2S2

    M.W.:
    596.14

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    7.13

    Polar Surface Area:
    94.54

    HBA:
    9

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  8. ALA447468

    Name:
    11-(4-chlorophenyl)-7-(4-chlorophenylmethylene)-3-(4-methoxy-phenyl)-2,3,7,Show More⌵

    Mol. Formula:
    C34H24Cl2N4O3S

    M.W.:
    639.56

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    8.15

    Polar Surface Area:
    77.75

    HBA:
    8

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  9. ALA449521

    Name:
    11-(4-chlorophenyl)-7-(4-chlorophenylmethylene)-3-phenyl-2,3,7,8,9,10-hexahShow More⌵

    Mol. Formula:
    C33H22Cl2N4O2S

    M.W.:
    609.54

    14  activity values

    5   unique targets

    Type:
    Small molecule

    AlogP:
    8.14

    Polar Surface Area:
    68.52

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS
  10. ALA451648

    Name:
    6-(4-chlorophenyl)-10-(4-chlorophenylmethylene)-2-(4-N,N-dimethyl-aminophenShow More⌵

    Mol. Formula:
    C35H26Cl2N4O2S

    M.W.:
    637.59

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    7.13

    Polar Surface Area:
    67.57

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  11. ALA520693

    Name:
    6-(4-chlorophenyl)-10-(4-chlorophenylmethylene)-2-(2-thienyl-methylene)-7,8Show More⌵

    Mol. Formula:
    C31H23N5O2S2

    M.W.:
    561.69

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    4.98

    Polar Surface Area:
    116.37

    HBA:
    9

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.29

    DETAILS
  12. ALA503337

    Name:
    6-(4-chlorophenyl)-10-(4-chlorophenylmethylene)-2-(4-methoxyphenylmethyleneShow More⌵

    Mol. Formula:
    C34H23Cl2N3O3S

    M.W.:
    624.55

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    7.07

    Polar Surface Area:
    73.56

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  13. ALA450865

    Name:
    6-(4-chlorophenyl)-10-(4-chlorophenylmethylene)-2-phenylmethylene-7,8,9,1'-Show More⌵

    Mol. Formula:
    C33H21Cl2N3O2S

    M.W.:
    594.52

    14  activity values

    5   unique targets

    Type:
    Small molecule

    AlogP:
    7.06

    Polar Surface Area:
    64.33

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS
  14. ALA520498

    Name:
    5-(4-chlorophenyl)-9-(4-chlorophenylmethylene)-2-thioxo-6,7,8,9-tetrahydropShow More⌵

    Mol. Formula:
    C24H17Cl2N3OS

    M.W.:
    466.39

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    6.83

    Polar Surface Area:
    61.54

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.32

    DETAILS
  15. ALA477660

    Name:
    5-(4-chlorophenyl)-9-(4-chlorophenylmethylene)-2,4-dihydrazino-6,7,8,9-tetrShow More⌵

    Mol. Formula:
    C24H23Cl2N7

    M.W.:
    480.40

    12  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    4.45

    Polar Surface Area:
    113.38

    HBA:
    7

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  16. ALA477859

    Name:
    5-(4-chlorophenyl)-9-(chlorophenylmethylene)-4-morpholino-2-methylthio-6,7,Show More⌵

    Mol. Formula:
    C29H28Cl2N4OS

    M.W.:
    551.54

    12  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    7.22

    Polar Surface Area:
    49.75

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  17. ALA477658

    Name:
    5-(4-chlorophenyl)-9-(chlorophenylmethylene)-4-piprazino-2-methylthio-6,7,8Show More⌵

    Mol. Formula:
    C29H29Cl2N5S

    M.W.:
    550.56

    12  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    6.79

    Polar Surface Area:
    52.55

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.38

    DETAILS
  18. ALA472845

    Name:
    5-(4-chlorophenyl)-9-(chlorophenylmethylene)-4-(4-methoxyphenyl-amino)-2-meShow More⌵

    Mol. Formula:
    C32H28Cl2N4OS

    M.W.:
    587.58

    12  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    9.01

    Polar Surface Area:
    58.54

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.24

    DETAILS
  19. ALA452946

    Name:
    6-(4-chlorophenyl)-2-E-(4-methoxy-cinnamoyl)-1'-(4-chlorophenylmethylene)-3Show More⌵

    Mol. Formula:
    C37H27Cl2N3O3S

    M.W.:
    664.61

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    9.37

    Polar Surface Area:
    73.56

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.13

    DETAILS
  20. ALA504644

    Name:
    2-E-cinnamoyl-6-(4-chlorophenyl)-1'-(4-chlorophenylmethylene)-3-methyl-7,8,Show More⌵

    Mol. Formula:
    C36H25Cl2N3O2S

    M.W.:
    634.59

    5  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    9.36

    Polar Surface Area:
    64.33

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
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