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Compounds

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  1. ALA4794022

    Name:
    4-(3-bromophenyl)-1-chloro-2-(2-nitrophenylthio)-2,3,3a,4,5,9b-hexahydro-1HShow More⌵

    Mol. Formula:
    C25H20BrClN2O4S

    M.W.:
    559.87

    15  activity values

    10   unique targets

    Type:
    Unknown

    AlogP:
    7.09

    Polar Surface Area:
    92.47

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.20

    DETAILS
  2. ALA4792963

    Name:
    2-hydroxy-5-(5-((3-oxobenzo[b]thiophen-2(3H)-ylidene)methyl)furan-2-yl)benzShow More⌵

    Mol. Formula:
    C20H12O5S

    M.W.:
    364.38

    16  activity values

    10   unique targets

    Type:
    Unknown

    AlogP:
    4.68

    Polar Surface Area:
    87.74

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.66

    DETAILS
  3. ALA4792956

    Name:
    4-(5-((1,3-dioxo-1H-inden-2(3H)-ylidene)methyl)furan-2-yl)-3-methylbenzoic Show More⌵

    Mol. Formula:
    C22H14O5

    M.W.:
    358.35

    17  activity values

    11   unique targets

    Type:
    Unknown

    AlogP:
    4.42

    Polar Surface Area:
    84.58

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  4. ALA4780469

    Name:
    1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenylthio)-2,3,3a,4,5,9b-hexahydro-1Show More⌵

    Mol. Formula:
    C25H20ClFN2O4S

    M.W.:
    498.96

    16  activity values

    11   unique targets

    Type:
    Unknown

    AlogP:
    6.47

    Polar Surface Area:
    92.47

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.24

    DETAILS
  5. ALA4590291

    Name:
    Penerpene G

    Mol. Formula:
    C27H33NO5

    M.W.:
    451.56

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    3.89

    Polar Surface Area:
    91.78

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.57

    DETAILS
  6. ALA4556406

    Name:
    Pyrapaxilline

    Mol. Formula:
    C37H47NO6

    M.W.:
    601.78

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    5.56

    Polar Surface Area:
    112.01

    HBA:
    6

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  7. ALA4550698

    Name:
    Penerpene I

    Mol. Formula:
    C27H35NO7

    M.W.:
    485.58

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    2.91

    Polar Surface Area:
    147.15

    HBA:
    7

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  8. ALA4456894

    Name:
    Paspaline B

    Mol. Formula:
    C28H37NO3

    M.W.:
    435.61

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    5.31

    Polar Surface Area:
    62.32

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  9. ALA4455190

    Name:
    Shearinine B

    Mol. Formula:
    C37H47NO6

    M.W.:
    601.78

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    5.42

    Polar Surface Area:
    112.01

    HBA:
    6

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  10. ALA4435824

    Name:
    Paspalinine

    Mol. Formula:
    C27H31NO4

    M.W.:
    433.55

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    4.32

    Polar Surface Area:
    71.55

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.65

    DETAILS
  11. ALA3260378

    Name:
    3-(5-(4-(4-chlorobenzyloxy)phenyl)-1-(3-methylbenzylamino)pentylidene)-5-(hShow More⌵

    Mol. Formula:
    C31H32ClNO5

    M.W.:
    534.05

    3  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.47

    Polar Surface Area:
    84.86

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  12. ALA3260377

    Name:
    3-(5-(4-(3-chlorobenzyloxy)phenyl)-1-(3-methylbenzylamino)pentylidene)-5-(hShow More⌵

    Mol. Formula:
    C31H32ClNO5

    M.W.:
    534.05

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.47

    Polar Surface Area:
    84.86

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  13. ALA3260376

    Name:
    3-(5-(4-(2-chlorobenzyloxy)phenyl)-1-(3-methylbenzylamino)pentylidene)-5-(hShow More⌵

    Mol. Formula:
    C31H32ClNO5

    M.W.:
    534.05

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.47

    Polar Surface Area:
    84.86

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  14. ALA3260375

    Name:
    5-(hydroxymethyl)-3-(1-(3-methylbenzylamino)-5-(2-(4-nitrobenzyloxy)phenyl)Show More⌵

    Mol. Formula:
    C31H32N2O7

    M.W.:
    544.60

    4  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    4.73

    Polar Surface Area:
    128.00

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    13

    Passes Ro3:
    N

    QED Weighted:
    0.08

    DETAILS
  15. ALA3260374

    Name:
    5-(hydroxymethyl)-3-(1-(3-methylbenzylamino)-5-(2-(4-(trifluoromethyl)benzyShow More⌵

    Mol. Formula:
    C32H32F3NO5

    M.W.:
    567.60

    4  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.84

    Polar Surface Area:
    84.86

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.12

    DETAILS
  16. ALA3260373

    Name:
    3-(5-(2-(benzyloxy)phenyl)-1-(3-methylbenzylamino)pentylidene)-5-(hydroxymeShow More⌵

    Mol. Formula:
    C31H33NO5

    M.W.:
    499.61

    4  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    4.82

    Polar Surface Area:
    84.86

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.16

    DETAILS
  17. ALA3260372

    Name:
    3-(5-(3-(4-chlorobenzyloxy)phenyl)-1-(3-methylbenzylamino)pentylidene)-5-(hShow More⌵

    Mol. Formula:
    C31H32ClNO5

    M.W.:
    534.05

    4  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.47

    Polar Surface Area:
    84.86

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  18. ALA3260371

    Name:
    3-(5-(3-(3-chlorobenzyloxy)phenyl)-1-(3-methylbenzylamino)pentylidene)-5-(hShow More⌵

    Mol. Formula:
    C31H32ClNO5

    M.W.:
    534.05

    4  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.47

    Polar Surface Area:
    84.86

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  19. ALA3260370

    Name:
    3-(5-(3-(2-chlorobenzyloxy)phenyl)-1-(3-methylbenzylamino)pentylidene)-5-(hShow More⌵

    Mol. Formula:
    C31H32ClNO5

    M.W.:
    534.05

    4  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.47

    Polar Surface Area:
    84.86

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  20. ALA3260369

    Name:
    3-(5-(2-(4-chlorobenzyloxy)phenyl)-1-(3-methylbenzylamino)pentylidene)-5-(hShow More⌵

    Mol. Formula:
    C31H32ClNO5

    M.W.:
    534.05

    4  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    5.47

    Polar Surface Area:
    84.86

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
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