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Compounds

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  1. ALA5272911

    Name:
    N-(sec-butyl)-7,8-dimethoxyquinazolin-4-amine

    Mol. Formula:
    C15H21N3O2

    M.W.:
    275.35

    Type:
    ---

    AlogP:
    3.25

    Polar Surface Area:
    56.27

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.88

    DETAILS
  2. ALA5270640

    Name:
    7-isobutyl-5-methyl-2-(4-(1-methylpyrrolidin-2-yl)benzyl)-3-(phenylamino)-2Show More⌵

    Mol. Formula:
    C28H34N6O2

    M.W.:
    486.62

    Type:
    ---

    AlogP:
    4.11

    Polar Surface Area:
    77.09

    HBA:
    8

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.43

    DETAILS
  3. ALA3144706

    Name:
    2-cyano-3-(5-hydroxy-1-(4-(4-methoxyphenyl)thiazol-2-yl)-3-methyl-1H-pyrazoShow More⌵

    Mol. Formula:
    C24H21N5O3S

    M.W.:
    459.53

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    3.36

    Polar Surface Area:
    126.79

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.44

    DETAILS
  4. ALA2115234

    Name:
    4-(2,3-Bis-hydroxymethyl-6,7-dimethoxy-naphthalen-1-yl)-1-butyl-3,6-dihydroShow More⌵

    Mol. Formula:
    C23H27NO5

    M.W.:
    397.47

    13  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    3.47

    Polar Surface Area:
    80.92

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.61

    DETAILS
  5. ALA1202833

    Name:
    7-(2-Methyl-pyridin-4-ylmethyl)-8-oxo-2-[(pyridin-2-ylmethyl)-amino]-5-(3,4Show More⌵

    Mol. Formula:
    C32H32ClN5O6

    M.W.:
    618.09

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    4.63

    Polar Surface Area:
    126.69

    HBA:
    11

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  6. ALA539357

    Name:
    7-(2-Methyl-pyridin-4-ylmethyl)-8-oxo-2-(2-pyridin-2-yl-ethoxy)-5-(3,4,5-trShow More⌵

    Mol. Formula:
    C33H33ClN4O7

    M.W.:
    633.10

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    4.64

    Polar Surface Area:
    123.89

    HBA:
    11

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.20

    DETAILS
  7. T 0156 hydrochloride

    Name:
    2-(2-Methyl-pyridin-4-ylmethyl)-1-oxo-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trShow More⌵

    Mol. Formula:
    C31H30ClN5O7

    M.W.:
    620.06

    24  activity values

    16   unique targets

    Type:
    Small molecule

    AlogP:
    4.00

    Polar Surface Area:
    136.78

    HBA:
    12

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS
  8. ALA539783

    Name:
    2-(2-Methyl-pyridin-4-ylmethyl)-1-oxo-8-(2-pyridin-2-yl-ethoxy)-4-(3,4,5-trShow More⌵

    Mol. Formula:
    C33H33ClN4O7

    M.W.:
    633.10

    7  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    4.64

    Polar Surface Area:
    123.89

    HBA:
    11

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.20

    DETAILS
  9. ALA541823

    Name:
    8-(2-Hydroxy-ethylamino)-2-(2-methyl-pyridin-4-ylmethyl)-1-oxo-4-(3,4,5-triShow More⌵

    Mol. Formula:
    C28H31ClN4O7

    M.W.:
    571.03

    7  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    3.03

    Polar Surface Area:
    134.03

    HBA:
    11

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.29

    DETAILS
  10. ALA541822

    Name:
    7-(2-Methyl-pyridin-4-ylmethyl)-8-oxo-2-(pyrazin-2-ylmethoxy)-5-(3,4,5-trimShow More⌵

    Mol. Formula:
    C31H30ClN5O7

    M.W.:
    620.06

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    4.00

    Polar Surface Area:
    136.78

    HBA:
    12

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS
  11. ALA540031

    Name:
    7-(2-Methyl-pyridin-4-ylmethyl)-8-oxo-2-(pyridin-2-ylmethoxy)-5-(3,4,5-trimShow More⌵

    Mol. Formula:
    C32H31ClN4O7

    M.W.:
    619.07

    7  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    4.60

    Polar Surface Area:
    123.89

    HBA:
    11

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS
  12. ALA539778

    Name:
    8-Oxo-2-(pyridin-2-ylmethoxy)-7-pyridin-2-ylmethyl-5-(3,4,5-trimethoxy-phenShow More⌵

    Mol. Formula:
    C31H29ClN4O7

    M.W.:
    605.05

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    4.29

    Polar Surface Area:
    123.89

    HBA:
    11

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  13. ALA539266

    Name:
    8-Oxo-2-(pyridin-2-ylmethoxy)-7-pyridin-3-ylmethyl-5-(3,4,5-trimethoxy-phenShow More⌵

    Mol. Formula:
    C31H29ClN4O7

    M.W.:
    605.05

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    4.29

    Polar Surface Area:
    123.89

    HBA:
    11

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  14. ALA536801

    Name:
    2-[4-(2,3-Bis-hydroxymethyl-6,7-dimethoxy-naphthalen-1-yl)-pyridin-2-yl]-4-Show More⌵

    Mol. Formula:
    C32H27ClN4O5

    M.W.:
    583.04

    14  activity values

    5   unique targets

    Type:
    Small molecule

    AlogP:
    4.66

    Polar Surface Area:
    119.59

    HBA:
    9

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.30

    DETAILS
  15. ALA557593

    Name:
    2-[4-(6,7-Diethoxy-2,3-bis-hydroxymethyl-naphthalen-1-yl)-pyridin-2-yl]-4-pShow More⌵

    Mol. Formula:
    C34H31ClN4O5

    M.W.:
    611.10

    20  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    5.44

    Polar Surface Area:
    119.59

    HBA:
    9

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  16. ALA537465

    Name:
    2-[4-(6-Ethoxy-2,3-bis-hydroxymethyl-7-methoxy-naphthalen-1-yl)-pyridin-2-yShow More⌵

    Mol. Formula:
    C33H29ClN4O5

    M.W.:
    597.07

    10  activity values

    5   unique targets

    Type:
    Small molecule

    AlogP:
    5.05

    Polar Surface Area:
    119.59

    HBA:
    9

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
  17. ALA536785

    Name:
    2-[5-(2,3-Bis-hydroxymethyl-6,7-dimethoxy-naphthalen-1-yl)-pyridin-2-yl]-4-Show More⌵

    Mol. Formula:
    C32H27ClN4O5

    M.W.:
    583.04

    5  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    4.66

    Polar Surface Area:
    119.59

    HBA:
    9

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.30

    DETAILS
  18. ALA542178

    Name:
    [1-(3-Amino-4,5-dimethoxy-phenyl)-6,7-diethoxy-3-hydroxymethyl-naphthalen-2Show More⌵

    Mol. Formula:
    C24H30ClNO6

    M.W.:
    463.96

    13  activity values

    6   unique targets

    Type:
    Small molecule

    AlogP:
    3.89

    Polar Surface Area:
    103.40

    HBA:
    7

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  19. ALA553729

    Name:
    7-(4-Amino-phenyl)-8-oxo-2-(pyridin-2-ylmethoxy)-5-(3,4,5-trimethoxy-phenylShow More⌵

    Mol. Formula:
    C31H29ClN4O7

    M.W.:
    605.05

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    4.42

    Polar Surface Area:
    137.02

    HBA:
    11

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.20

    DETAILS
  20. ALA542410

    Name:
    7-(2-Methyl-pyridin-4-ylmethyl)-8-oxo-2-(pyrimidin-2-ylmethoxy)-5-(3,4,5-trShow More⌵

    Mol. Formula:
    C31H30ClN5O7

    M.W.:
    620.06

    7  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    4.00

    Polar Surface Area:
    136.78

    HBA:
    12

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS
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