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Compounds

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Items 1-20 of 1,112

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  1. ALA5198566

    Name:
    2-((2-aminopyrimidin-5-yl)methylene)-5-hydroxy-3,4-dihydronaphthalen-1(2H)-Show More⌵

    Mol. Formula:
    C15H13N3O2

    M.W.:
    267.29

    3  activity values

    3   unique targets

    Type:
    ---

    AlogP:
    1.98

    Polar Surface Area:
    89.10

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.77

    DETAILS
  2. ALA5187030

    Name:
    2-(3,4-dimethoxybenzylidene)-5-hydroxy-3,4-dihydronaphthalen-1(2H)-one

    Mol. Formula:
    C19H18O4

    M.W.:
    310.35

    3  activity values

    3   unique targets

    Type:
    ---

    AlogP:
    3.62

    Polar Surface Area:
    55.76

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.88

    DETAILS
  3. ALA5183631

    Name:
    5-hydroxy-2-(3-methoxybenzylidene)-3,4-dihydronaphthalen-1(2H)-one

    Mol. Formula:
    C18H16O3

    M.W.:
    280.32

    1  activity values

    1   unique targets

    Type:
    ---

    AlogP:
    3.61

    Polar Surface Area:
    46.53

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.85

    DETAILS
  4. ALA4791646

    Name:
    2-isopropyl-3-(4-(trifluoromethyl)phenyl)-2,4,5,6,7,8-hexahydropyrazolo[4,3Show More⌵

    Mol. Formula:
    C17H20F3N3

    M.W.:
    323.36

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    3.84

    Polar Surface Area:
    29.85

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.91

    DETAILS
  5. ALA4789085

    Name:
    4-(2-isopropyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-d]azepin-3-yl)-N-methylaniShow More⌵

    Mol. Formula:
    C17H24N4

    M.W.:
    284.41

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    2.86

    Polar Surface Area:
    41.88

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.91

    DETAILS
  6. ALA4788327

    Name:
    2-cyclobutyl-3-phenyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-d]azepine

    Mol. Formula:
    C17H21N3

    M.W.:
    267.38

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    2.96

    Polar Surface Area:
    29.85

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.91

    DETAILS
  7. ALA4788223

    Name:
    2-isopropyl-3-phenyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-d]azepine

    Mol. Formula:
    C16H21N3

    M.W.:
    255.36

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    2.82

    Polar Surface Area:
    29.85

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.89

    DETAILS
  8. ALA4785470

    Name:
    2-cyclopropyl-3-phenyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-d]azepine

    Mol. Formula:
    C16H19N3

    M.W.:
    253.35

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    2.57

    Polar Surface Area:
    29.85

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.89

    DETAILS
  9. ALA4784845

    Name:
    3-(4-chlorophenyl)-2-isopropyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-d]azepine

    Mol. Formula:
    C16H20ClN3

    M.W.:
    289.81

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    3.47

    Polar Surface Area:
    29.85

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.92

    DETAILS
  10. ALA4782005

    Name:
    2-cyclobutyl-3-(4-fluorophenyl)-2,4,5,6,7,8-hexahydropyrazolo[4,3-d]azepine

    Mol. Formula:
    C17H20FN3

    M.W.:
    285.37

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    3.10

    Polar Surface Area:
    29.85

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.92

    DETAILS
  11. ALA4750414

    Name:
    2,3-diphenyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-d]azepine

    Mol. Formula:
    C19H19N3

    M.W.:
    289.38

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    3.23

    Polar Surface Area:
    29.85

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.78

    DETAILS
  12. ALA4746737

    Name:
    2-isopropyl-3-p-tolyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-d]azepine

    Mol. Formula:
    C17H23N3

    M.W.:
    269.39

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    3.13

    Polar Surface Area:
    29.85

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.91

    DETAILS
  13. ALA4743582

    Name:
    4-(2-isopropyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-d]azepin-3-yl)benzonitrile

    Mol. Formula:
    C17H20N4

    M.W.:
    280.38

    5  activity values

    5   unique targets

    Type:
    Unknown

    AlogP:
    2.69

    Polar Surface Area:
    53.64

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.92

    DETAILS
  14. ALA4462270

    Name:
    3-(1-Ethyl-1H-imidazol-5-yl)-4-fluoro-5-iodo-1H-indole hydrochloride

    Mol. Formula:
    C13H12ClFIN3

    M.W.:
    391.62

    25  activity values

    10   unique targets

    Type:
    Unknown

    AlogP:
    3.80

    Polar Surface Area:
    33.61

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.70

    DETAILS
  15. ALA4130151

    Name:
    (R/S)-4-{2-hydroxy-3-[(2-methoxyphenethyl)amino]propoxy}-9H-xanthen-9-one hShow More⌵

    Mol. Formula:
    C25H26ClNO5

    M.W.:
    455.94

    50  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    3.53

    Polar Surface Area:
    80.93

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.32

    DETAILS
  16. ALA4129458

    Name:
    (R/S)-4-(3-(tert-butylamino)-2-hydroxypropoxy)-9H-xanthen-9-one hydrochloriShow More⌵

    Mol. Formula:
    C20H24ClNO4

    M.W.:
    377.87

    38  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    3.07

    Polar Surface Area:
    71.70

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.70

    DETAILS
  17. ALA4128940

    Name:
    (R/S)-4-(3-(3,4-dimethoxyphenethylamino)-2-hydroxypropoxy)-9H-xanthen-9-oneShow More⌵

    Mol. Formula:
    C26H28ClNO6

    M.W.:
    485.96

    49  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    3.54

    Polar Surface Area:
    90.16

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  18. ALA4128794

    Name:
    (R/S)-4-(2-hydroxy-3-(2-methoxybenzylamino)propoxy)-9H-xanthen-9-one hydrocShow More⌵

    Mol. Formula:
    C24H24ClNO5

    M.W.:
    441.91

    35  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    3.48

    Polar Surface Area:
    80.93

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.44

    DETAILS
  19. ALA4127540

    Name:
    (R/S)-4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino} propoxy)-9H-xanthenShow More⌵

    Mol. Formula:
    C25H26ClNO6

    M.W.:
    471.94

    48  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    3.36

    Polar Surface Area:
    90.16

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.29

    DETAILS
  20. ALA3986337

    Name:
    N-{[1-(2-(2-Methoxyphenoxy)ethyl)piperidin-4-yl]methyl}isoquinoline-4-sulfoShow More⌵

    Mol. Formula:
    C24H29N3O4S

    M.W.:
    455.58

    9  activity values

    8   unique targets

    Type:
    Small molecule

    AlogP:
    3.31

    Polar Surface Area:
    80.76

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.53

    DETAILS
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