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Compounds

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  1. ALA3818718

    Name:
    4-chloro-5-(4-chlorophenyl)-5-hydroxy-1-isobutyl-1H-pyrrol-2(5H)-one

    Mol. Formula:
    C14H15Cl2NO2

    M.W.:
    300.18

    10  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    3.11

    Polar Surface Area:
    40.54

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.93

    DETAILS
  2. ALA3350871

    Name:
    [1-((4aR,5R)-2-Benzyl-1,3-dioxo-octahydro-pyrido[1,2-c]pyrimidin-5-ylcarbamShow More⌵

    Mol. Formula:
    C29H36N4O5

    M.W.:
    520.63

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    3.62

    Polar Surface Area:
    108.05

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.58

    DETAILS
  3. ALA3350859

    Name:
    [1-(2-Benzyl-3-oxo-1-thioxo-octahydro-4a(R)-pyrido[1,2-c]pyrimidin-5(S)-ylcShow More⌵

    Mol. Formula:
    C31H37N5O4S

    M.W.:
    575.74

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    4.27

    Polar Surface Area:
    106.77

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  4. ALA3350858

    Name:
    [1-(2-Benzyl-3-oxo-1-thioxo-octahydro-4a(S)-pyrido[1,2-c]pyrimidin-5(R)-ylcShow More⌵

    Mol. Formula:
    C31H37N5O4S

    M.W.:
    575.74

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    4.27

    Polar Surface Area:
    106.77

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  5. ALA3350857

    Name:
    [1-(2-Benzyl-1-oxo-octahydro-4a(S)-pyrido[1,2-c]pyrimidin-5(R)-ylcarbamoyl)Show More⌵

    Mol. Formula:
    C31H39N5O4

    M.W.:
    545.68

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    4.58

    Polar Surface Area:
    106.77

    HBA:
    4

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.40

    DETAILS
  6. ALA3350856

    Name:
    [1-(2-Benzyl-3-methoxy-1-oxo-octahydro-4a(S)-pyrido[1,2-c]pyrimidin-5(R)-ylShow More⌵

    Mol. Formula:
    C32H41N5O5

    M.W.:
    575.71

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    4.55

    Polar Surface Area:
    116.00

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  7. ALA3350855

    Name:
    [1-(2-Benzyl-1-oxo-3-thioxo-octahydro-4a(S)-pyrido[1,2-c]pyrimidin-5(R)-ylcShow More⌵

    Mol. Formula:
    C31H37N5O4S

    M.W.:
    575.74

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    4.91

    Polar Surface Area:
    106.77

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  8. ALA3350854

    Name:
    [1-(2-Benzyl-3-oxo-octahydro-4a(S)-pyrido[1,2-c]pyrimidin-5(R)-ylcarbamoyl)Show More⌵

    Mol. Formula:
    C31H39N5O4

    M.W.:
    545.68

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    3.94

    Polar Surface Area:
    106.77

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  9. ALA3350853

    Name:
    [1-(2-Benzyl-1,3-dithioxo-octahydro-4a(S)-pyrido[1,2-c]pyrimidin-5(R)-ylcarShow More⌵

    Mol. Formula:
    C31H37N5O3S2

    M.W.:
    591.80

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    5.07

    Polar Surface Area:
    89.70

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  10. ALA3350852

    Name:
    [1-(2-Benzyl-1,3-dithioxo-octahydro-4a(R)-pyrido[1,2-c]pyrimidin-5(S)-ylcarShow More⌵

    Mol. Formula:
    C31H37N5O3S2

    M.W.:
    591.80

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.07

    Polar Surface Area:
    89.70

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  11. ALA3350851

    Name:
    [1-(2-Benzyl-3-oxo-octahydro-4a(R)-pyrido[1,2-c]pyrimidin-5(S)-ylcarbamoyl)Show More⌵

    Mol. Formula:
    C31H39N5O4

    M.W.:
    545.68

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    3.94

    Polar Surface Area:
    106.77

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  12. ALA3350850

    Name:
    [1-(2-Benzyl-octahydro-4a(S)-pyrido[1,2-c]pyrimidin-5(R)-ylcarbamoyl)-2-(1HShow More⌵

    Mol. Formula:
    C31H41N5O3

    M.W.:
    531.70

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    4.42

    Polar Surface Area:
    89.70

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  13. ALA3350849

    Name:
    [1-(2-Benzyl-1-oxo-3-thioxo-octahydro-4a(R)-pyrido[1,2-c]pyrimidin-5(S)-ylcShow More⌵

    Mol. Formula:
    C31H37N5O4S

    M.W.:
    575.74

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    4.91

    Polar Surface Area:
    106.77

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  14. ALA3350686

    Name:
    [1-(1-Hydroxymethyl-2-phenyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-1-methyl-ethShow More⌵

    Mol. Formula:
    C29H39N3O5

    M.W.:
    509.65

    Type:
    Small molecule

    AlogP:
    4.49

    Polar Surface Area:
    103.45

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  15. ALA3350334

    Name:
    Ac-Trp-L-4-MPt(Me)-Asp-Phe-NH2

    Mol. Formula:
    C32H38N6O7S

    M.W.:
    650.76

    4  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    0.72

    Polar Surface Area:
    203.79

    HBA:
    7

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    14

    Passes Ro3:
    N

    QED Weighted:
    0.15

    DETAILS
  16. ALA3350282

    Name:
    [1-[1,3-Dioxo-2-(1-phenyl-ethyl)-octahydro-pyrido[1,2-c]pyrimidin-5-ylcarbaShow More⌵

    Mol. Formula:
    C32H39N5O5

    M.W.:
    573.69

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    4.67

    Polar Surface Area:
    123.84

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.38

    DETAILS
  17. ALA3350281

    Name:
    [2-(1H-Indol-3-yl)-1-(2-naphthalen-1-yl-1,3-dioxo-octahydro-pyrido[1,2-c]pyShow More⌵

    Mol. Formula:
    C34H37N5O5

    M.W.:
    595.70

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.26

    Polar Surface Area:
    123.84

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  18. ALA3349028

    Name:
    (S,R)-[1-(1-Hydroxymethyl-2-phenyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-1-methShow More⌵

    Mol. Formula:
    C29H39N3O5

    M.W.:
    509.65

    23  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    4.49

    Polar Surface Area:
    103.45

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  19. ALA3143672

    Name:
    N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[3-(1H-indol-3-yl)-2-(2-{2-[2-(4-sulfooShow More⌵

    Mol. Formula:
    C56H68N10O15S

    M.W.:
    1153.28

    5  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  20. ALA3143668

    Name:
    3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-4-methylShow More⌵

    Mol. Formula:
    C34H43N5O9S

    M.W.:
    697.81

    2  activity values

    2   unique targets

    Type:
    Protein

    AlogP:
    2.61

    Polar Surface Area:
    216.02

    HBA:
    8

    HBD:
    7

    #RO5 Violations:
    2

    #Rotatable Bonds:
    17

    Passes Ro3:
    N

    QED Weighted:
    0.11

    DETAILS
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