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Compounds

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  1. ALA337522

    Name:
    Decanedioic acid 4-(2-hydroxymethyl-4-isopropyl-5-oxo-pyrrolidin-3-yl)-naphShow More⌵

    Mol. Formula:
    C46H56N2O8

    M.W.:
    764.96

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    7.32

    Polar Surface Area:
    151.26

    HBA:
    8

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    17

    Passes Ro3:
    N

    QED Weighted:
    0.05

    DETAILS
  2. ALA134287

    Name:
    Hexadecanedioic acid 4-(2-hydroxymethyl-4-isopropyl-5-oxo-pyrrolidin-3-yl)-Show More⌵

    Mol. Formula:
    C52H68N2O8

    M.W.:
    849.12

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    9.66

    Polar Surface Area:
    151.26

    HBA:
    8

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    23

    Passes Ro3:
    N

    QED Weighted:
    0.03

    DETAILS
  3. ALA134413

    Name:
    Dodecanedioic acid 4-(2-hydroxymethyl-4-isopropyl-5-oxo-pyrrolidin-3-yl)-naShow More⌵

    Mol. Formula:
    C48H60N2O8

    M.W.:
    793.01

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    8.10

    Polar Surface Area:
    151.26

    HBA:
    8

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    19

    Passes Ro3:
    N

    QED Weighted:
    0.04

    DETAILS
  4. ALA336963

    Name:
    Tetradecanedioic acid 4-(2-hydroxymethyl-4-isopropyl-5-oxo-pyrrolidin-3-yl)Show More⌵

    Mol. Formula:
    C50H64N2O8

    M.W.:
    821.07

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    8.88

    Polar Surface Area:
    151.26

    HBA:
    8

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    21

    Passes Ro3:
    N

    QED Weighted:
    0.04

    DETAILS
  5. ALA334451

    Name:
    N-(5-Hydroxymethyl-2-isopropyl-1-methyl-3-oxo-1,2,3,4,5,6-hexahydro-benzo[eShow More⌵

    Mol. Formula:
    C42H64N6O11

    M.W.:
    829.00

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.33

    Polar Surface Area:
    209.49

    HBA:
    13

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    22

    Passes Ro3:
    N

    QED Weighted:
    0.09

    DETAILS
  6. ALA334853

    Name:
    Hexadecanedioic acid ((S)-5-hydroxymethyl-2-isopropyl-1-methyl-3-(S)-oxo-1,Show More⌵

    Mol. Formula:
    C46H72N6O6

    M.W.:
    805.12

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    6.71

    Polar Surface Area:
    163.34

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    21

    Passes Ro3:
    N

    QED Weighted:
    0.08

    DETAILS
  7. ALA133853

    Name:
    Dodecanedioic acid [(S)-5-hydroxymethyl-2-((S)-isopropyl)-1-methyl-3-oxo-1,Show More⌵

    Mol. Formula:
    C42H64N6O6

    M.W.:
    749.01

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    5.15

    Polar Surface Area:
    163.34

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    17

    Passes Ro3:
    N

    QED Weighted:
    0.12

    DETAILS
  8. ALA133777

    Name:
    Nonanoic acid 4-((2S,4R)-2-hydroxymethyl-4-isopropyl-5-oxo-pyrrolidin-3-yl)Show More⌵

    Mol. Formula:
    C27H37NO4

    M.W.:
    439.60

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.34

    Polar Surface Area:
    75.63

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  9. ALA135611

    Name:
    Decanedioic acid ((2S,5S)-5-hydroxymethyl-2-isopropyl-1-methyl-3-oxo-1,2,3,Show More⌵

    Mol. Formula:
    C35H46N4O5

    M.W.:
    602.78

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    5.74

    Polar Surface Area:
    131.00

    HBA:
    6

    HBD:
    5

    #RO5 Violations:
    2

    #Rotatable Bonds:
    13

    Passes Ro3:
    N

    QED Weighted:
    0.13

    DETAILS
  10. ALA448101

    Name:
    Hexanedioic acid 4-(2-hydroxymethyl-4-isopropyl-5-oxo-pyrrolidin-3-yl)-naphShow More⌵

    Mol. Formula:
    C42H48N2O8

    M.W.:
    708.85

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.76

    Polar Surface Area:
    151.26

    HBA:
    8

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    13

    Passes Ro3:
    N

    QED Weighted:
    0.08

    DETAILS
  11. ALA339383

    Name:
    Octanedioic acid 4-(2-hydroxymethyl-4-isopropyl-5-oxo-pyrrolidin-3-yl)-naphShow More⌵

    Mol. Formula:
    C44H52N2O8

    M.W.:
    736.91

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    6.54

    Polar Surface Area:
    151.26

    HBA:
    8

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    15

    Passes Ro3:
    N

    QED Weighted:
    0.06

    DETAILS
  12. ALA134690

    Name:
    Octanedioic acid ((1S,6S)-5-hydroxymethyl-2-isopropyl-1-methyl-3-oxo-1,2,3,Show More⌵

    Mol. Formula:
    C38H56N6O6

    M.W.:
    692.90

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    3.59

    Polar Surface Area:
    163.34

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    13

    Passes Ro3:
    N

    QED Weighted:
    0.17

    DETAILS
  13. ALA132714

    Name:
    N-(5-Hydroxymethyl-2-isopropyl-1-methyl-3-oxo-1,2,3,4,5,6-hexahydro-benzo[eShow More⌵

    Mol. Formula:
    C44H68N6O12

    M.W.:
    873.06

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.35

    Polar Surface Area:
    218.72

    HBA:
    14

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    25

    Passes Ro3:
    N

    QED Weighted:
    0.08

    DETAILS
  14. ALA132720

    Name:
    Docosanedioic acid ((S)-5-hydroxymethyl-2-isopropyl-1-methyl-3-(S)-oxo-1,2,Show More⌵

    Mol. Formula:
    C52H84N6O6

    M.W.:
    889.28

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    9.05

    Polar Surface Area:
    163.34

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    27

    Passes Ro3:
    N

    QED Weighted:
    0.05

    DETAILS
  15. ALA132525

    Name:
    Docosanedioic acid 4-(2-hydroxymethyl-4-isopropyl-5-oxo-pyrrolidin-3-yl)-naShow More⌵

    Mol. Formula:
    C58H80N2O8

    M.W.:
    933.28

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    12.00

    Polar Surface Area:
    151.26

    HBA:
    8

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    29

    Passes Ro3:
    N

    QED Weighted:
    0.02

    DETAILS
  16. ALA132612

    Name:
    Decanedioic acid ((S)-5-hydroxymethyl-2-isopropyl-1-methyl-3-(S)-oxo-1,2,3,Show More⌵

    Mol. Formula:
    C40H60N6O6

    M.W.:
    720.96

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    4.37

    Polar Surface Area:
    163.34

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    15

    Passes Ro3:
    N

    QED Weighted:
    0.15

    DETAILS
  17. ALA335486

    Name:
    Hexanedioic acid [(S)-5-hydroxymethyl-2-((S)-isopropyl)-1-methyl-3-oxo-1,2,Show More⌵

    Mol. Formula:
    C36H52N6O6

    M.W.:
    664.85

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    2.81

    Polar Surface Area:
    163.34

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.20

    DETAILS
  18. ALA337834

    Name:
    Tetradecanedioic acid ((S)-5-hydroxymethyl-2-isopropyl-1-methyl-3-(S)-oxo-1Show More⌵

    Mol. Formula:
    C44H68N6O6

    M.W.:
    777.06

    14  activity values

    8   unique targets

    Type:
    Small molecule

    AlogP:
    5.93

    Polar Surface Area:
    163.34

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    19

    Passes Ro3:
    N

    QED Weighted:
    0.10

    DETAILS
  19. ALA334195

    Name:
    Hexanoic acid (5-hydroxymethyl-2-isopropyl-1-methyl-3-oxo-1,2,3,4,5,6-hexahShow More⌵

    Mol. Formula:
    C21H33N3O3

    M.W.:
    375.51

    5  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    2.70

    Polar Surface Area:
    81.67

    HBA:
    4

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  20. ALA79376

    Name:
    Acetic acid (2S,3R)-2-hydroxymethyl-6-oxo-5-tetradecylidene-tetrahydro-pyraShow More⌵

    Mol. Formula:
    C22H38O5

    M.W.:
    382.54

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.85

    Polar Surface Area:
    72.83

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    14

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
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