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Compounds

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  1. ALA4170657

    Name:
    rac-5-(4-Bromophenyl)-3-(3-(4-(2-methoxyphenyl)piperazin-1-yl)-2-hydroxyproShow More⌵

    Mol. Formula:
    C24H30BrClN4O4

    M.W.:
    553.89

    14  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    2.41

    Polar Surface Area:
    85.35

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  2. ALA4159967

    Name:
    rac-5-(4-Chlorophenyl)-3-(3-(4-(2-methoxyphenyl)piperazin-1-yl)-2-hydroxyprShow More⌵

    Mol. Formula:
    C24H30Cl2N4O4

    M.W.:
    509.43

    5  activity values

    5   unique targets

    Type:
    Small molecule

    AlogP:
    2.30

    Polar Surface Area:
    85.35

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.60

    DETAILS
  3. ALA3985374

    Name:
    (R)-5-Chloro-2-fluoro-N-{1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl}benzeShow More⌵

    Mol. Formula:
    C19H22ClFN2O4S

    M.W.:
    428.91

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    2.92

    Polar Surface Area:
    67.87

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.70

    DETAILS
  4. ALA3971046

    Name:
    (S)-3-Chloro-2-fluoro-N-{1-[2-(2-isopropoxyphenoxy)ethyl]pyrrolidin-3-yl}beShow More⌵

    Mol. Formula:
    C21H26ClFN2O4S

    M.W.:
    456.97

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    3.70

    Polar Surface Area:
    67.87

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.62

    DETAILS
  5. ALA3956998

    Name:
    3-Chloro-N-{[1-(2-(2-methoxyphenoxy)ethyl)piperidin-4-yl]methyl}benzenesulfShow More⌵

    Mol. Formula:
    C21H27ClN2O4S

    M.W.:
    438.98

    6  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    3.42

    Polar Surface Area:
    67.87

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.65

    DETAILS
  6. ALA3948706

    Name:
    (S)-3-Chloro-2-fluoro-N-{1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl}benzeShow More⌵

    Mol. Formula:
    C19H22ClFN2O4S

    M.W.:
    428.91

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    2.92

    Polar Surface Area:
    67.87

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.70

    DETAILS
  7. ALA3941446

    Name:
    (R)-5-Chloro-2-fluoro-N-{1-[2-(2-isopropoxyphenoxy)ethyl]pyrrolidin-3-yl}beShow More⌵

    Mol. Formula:
    C21H26ClFN2O4S

    M.W.:
    456.97

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    3.70

    Polar Surface Area:
    67.87

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.62

    DETAILS
  8. ALA3936053

    Name:
    (R)-3-Chloro-2-fluoro-N-{1-[2-(2-isopropoxyphenoxy)ethyl]pyrrolidin-3-yl}beShow More⌵

    Mol. Formula:
    C21H26ClFN2O4S

    M.W.:
    456.97

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    3.70

    Polar Surface Area:
    67.87

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.62

    DETAILS
  9. ALA3929425

    Name:
    (S)-5-Chloro-2-fluoro-N-{1-[2-(2-isopropoxyphenoxy)ethyl]pyrrolidin-3-yl}beShow More⌵

    Mol. Formula:
    C21H26ClFN2O4S

    M.W.:
    456.97

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    3.70

    Polar Surface Area:
    67.87

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.62

    DETAILS
  10. ALA3924620

    Name:
    (S)-5-Chloro-2-fluoro-N-{1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl}benzeShow More⌵

    Mol. Formula:
    C19H22ClFN2O4S

    M.W.:
    428.91

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    2.92

    Polar Surface Area:
    67.87

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.70

    DETAILS
  11. ALA3914505

    Name:
    (R)-3-Chloro-2-fluoro-N-{1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl}benzeShow More⌵

    Mol. Formula:
    C19H22ClFN2O4S

    M.W.:
    428.91

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    2.92

    Polar Surface Area:
    67.87

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.70

    DETAILS
  12. ALA3799780

    Name:
    7-Chloro-1-((4,5-dihydro-1H-imidazol-2-yl)methyl)-1H-indole hydrochloride

    Mol. Formula:
    C12H13Cl2N3

    M.W.:
    270.16

    21  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    2.30

    Polar Surface Area:
    29.32

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.85

    DETAILS
  13. ALA3797661

    Name:
    1-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-7-fluoro-1H-indole hydrochloride

    Mol. Formula:
    C12H13ClFN3

    M.W.:
    253.71

    4  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    1.78

    Polar Surface Area:
    29.32

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.82

    DETAILS
  14. ALA3797854

    Name:
    6-Chloro-1-((4,5-dihydro-1H-imidazol-2-yl)methyl)-1H-indole hydrochloride

    Mol. Formula:
    C12H13Cl2N3

    M.W.:
    270.16

    4  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    2.30

    Polar Surface Area:
    29.32

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.85

    DETAILS
  15. ALA3800446

    Name:
    1-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-6-fluoro-1H-indole hydrochloride

    Mol. Formula:
    C12H13ClFN3

    M.W.:
    253.71

    4  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    1.78

    Polar Surface Area:
    29.32

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.82

    DETAILS
  16. ALA3798967

    Name:
    5-Bromo-1-((4,5-dihydro-1H-imidazol-2-yl)methyl)-1H-indole hydrochloride

    Mol. Formula:
    C12H13BrClN3

    M.W.:
    314.61

    4  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    2.41

    Polar Surface Area:
    29.32

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.90

    DETAILS
  17. ALA3800398

    Name:
    1-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-5-fluoro-1H-indole hydrochloride

    Mol. Formula:
    C12H13ClFN3

    M.W.:
    253.71

    4  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    1.78

    Polar Surface Area:
    29.32

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.82

    DETAILS
  18. ALA3798638

    Name:
    4-Bromo-1-((4,5-dihydro-1H-imidazol-2-yl)methyl)-1H-indole hydrochloride

    Mol. Formula:
    C12H13BrClN3

    M.W.:
    314.61

    4  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    2.41

    Polar Surface Area:
    29.32

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.90

    DETAILS
  19. ALA3799346

    Name:
    1-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-4-fluoro-1H-indole hydrochloride

    Mol. Formula:
    C12H13ClFN3

    M.W.:
    253.71

    4  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    1.78

    Polar Surface Area:
    29.32

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.82

    DETAILS
  20. ALA3797481

    Name:
    1-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-1H-indole hydrochloride

    Mol. Formula:
    C12H14ClN3

    M.W.:
    235.72

    14  activity values

    5   unique targets

    Type:
    Small molecule

    AlogP:
    1.64

    Polar Surface Area:
    29.32

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.78

    DETAILS
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