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  1. TM 5275 sodium salt

    Name:
    sodium 2-(2-(2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy)acetamido)-5-chloroShow More

    Mol. Formula:
    C28H27ClN3NaO5

    M.W.:
    543.98

    Type:
    ---

    AlogP:
    3.93

    Polar Surface Area:
    99.18

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.44

    DETAILS
  2. ALA4128231

    Name:
    (R/S)-3-[3-(Tert-butylamino)-2-hydroxypropoxy]-5-methyl-9Hxanthen-9-one hydShow More

    Mol. Formula:
    C21H26ClNO4

    M.W.:
    391.90

    Type:
    Small molecule

    AlogP:
    3.38

    Polar Surface Area:
    71.70

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.69

    DETAILS
  3. ALA4126588

    Name:
    (R/S)-4-(2-hydroxy-3-(4-(pyridin-2-yl)piperazin-1-yl)propoxy)-9H-xanthen-9-Show More

    Mol. Formula:
    C25H26ClN3O4

    M.W.:
    467.95

    Type:
    Small molecule

    AlogP:
    2.90

    Polar Surface Area:
    79.04

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.47

    DETAILS
  4. ALA4099053

    Name:
    (1-{7-chloro-3-[(3-chlorophenyl)sulfonyl]quinolin-4-yl}piperidin-4-yl)methaShow More

    Mol. Formula:
    C21H20Cl2N2O3S

    M.W.:
    451.38

    Type:
    Small molecule

    AlogP:
    4.58

    Polar Surface Area:
    70.50

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  5. MPPA

    Name:
    N-(4-methoxy-2-(trifluoromethyl)benzyl)-1-propionylpiperidine-4-carboxamide

    Mol. Formula:
    C18H23F3N2O3

    M.W.:
    372.39

    Type:
    Small molecule

    AlogP:
    2.98

    Polar Surface Area:
    58.64

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.86

    DETAILS
  6. ALA4081326

    Name:
    (5R)-5-ethyl-3-(6-((4-methyl-3-(methyloxy)phenyl)oxy)-3-pyridinyl)-2,4-imidShow More

    Mol. Formula:
    C18H19N3O4

    M.W.:
    341.37

    Type:
    Small molecule

    AlogP:
    3.03

    Polar Surface Area:
    80.76

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.85

    DETAILS
  7. ALA4075710

    Name:
    (2S)-((8R,9S,13S,14S,17S)-3-Hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-deShow More

    Mol. Formula:
    C30H36N2O6S

    M.W.:
    552.69

    Type:
    Small molecule

    AlogP:
    4.11

    Polar Surface Area:
    127.00

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  8. ALA4072908

    Name:
    3-({7-chloro-4-[4-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}sulfonyl)-5-fShow More

    Mol. Formula:
    C22H19ClFN3O3S

    M.W.:
    459.93

    Type:
    Small molecule

    AlogP:
    3.94

    Polar Surface Area:
    94.29

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  9. ALA3781997

    Name:
    2-amino-2-(2-(4'-(2-(2-hydroxypropyl)oxazol-4-yl)biphenyl-4-yl)ethyl)propanShow More

    Mol. Formula:
    C23H29ClN2O4

    M.W.:
    432.95

    Type:
    Small molecule

    AlogP:
    2.55

    Polar Surface Area:
    112.74

    HBA:
    6

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.44

    DETAILS
  10. ALA3629008

    Name:
    [18F]-3-(2-fluoroethoxy)-2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)pShow More

    Mol. Formula:
    C27H23FN4O2

    M.W.:
    453.51

    Type:
    Small molecule

    AlogP:
    5.62

    Polar Surface Area:
    62.06

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.30

    DETAILS
  11. ALA3629007

    Name:
    [18F]-4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)-2-((4-(1-methyl-4-(pyridin-4-yShow More

    Mol. Formula:
    C31H31FN4O4

    M.W.:
    541.61

    Type:
    Small molecule

    AlogP:
    5.66

    Polar Surface Area:
    80.52

    HBA:
    8

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    14

    Passes Ro3:
    N

    QED Weighted:
    0.17

    DETAILS
  12. ALA3629006

    Name:
    [18F]-4-((2-fluoroethoxy)methyl)-2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazoShow More

    Mol. Formula:
    C28H25FN4O2

    M.W.:
    467.53

    Type:
    Small molecule

    AlogP:
    5.76

    Polar Surface Area:
    62.06

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  13. ALA3629005

    Name:
    [18F]-4-(2-fluoroethoxy)-2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)pShow More

    Mol. Formula:
    C27H23FN4O2

    M.W.:
    453.51

    Type:
    Small molecule

    AlogP:
    5.62

    Polar Surface Area:
    62.06

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.30

    DETAILS
  14. ALA3629004

    Name:
    [18F]-4-(3-fluoropropyl)-2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)pShow More

    Mol. Formula:
    C28H25FN4O

    M.W.:
    451.54

    Type:
    Small molecule

    AlogP:
    6.18

    Polar Surface Area:
    52.83

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  15. ALA3629003

    Name:
    [18F]-4-(fluoromethyl)-2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)pheShow More

    Mol. Formula:
    C26H21FN4O

    M.W.:
    423.48

    Type:
    Small molecule

    AlogP:
    5.75

    Polar Surface Area:
    52.83

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  16. ALA3629002

    Name:
    [18F]-4-fluoro-2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)metShow More

    Mol. Formula:
    C25H19FN4O

    M.W.:
    409.45

    Type:
    Small molecule

    AlogP:
    5.42

    Polar Surface Area:
    52.83

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.39

    DETAILS
  17. ALA3628408

    Name:
    NA

    Mol. Formula:

    M.W.:

    Type:
    Unknown

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  18. ALA3628407

    Name:
    NA

    Mol. Formula:

    M.W.:

    Type:
    Unknown

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  19. ALA3628406

    Name:
    NA

    Mol. Formula:

    M.W.:

    Type:
    Unknown

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  20. ALA3628405

    Name:
    NA

    Mol. Formula:

    M.W.:

    Type:
    Unknown

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
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