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Compounds

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  1. ALA389643

    Name:
    N-{4-[(2,4-diamino-5-methyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)thiShow More⌵

    Mol. Formula:
    C19H20N6O5S

    M.W.:
    444.47

    36  activity values

    18   unique targets

    Type:
    Small molecule

    AlogP:
    1.63

    Polar Surface Area:
    197.31

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.30

    DETAILS
  2. ALA224868

    Name:
    N-[4-[(2-amino-6-mtehyl-3,4-dihydro-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)tShow More⌵

    Mol. Formula:
    C19H18ClN5O6S

    M.W.:
    479.90

    22  activity values

    14   unique targets

    Type:
    Small molecule

    AlogP:
    1.99

    Polar Surface Area:
    191.26

    HBA:
    7

    HBD:
    6

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  3. ALA170101

    Name:
    (DDATHF) 5,10-Dideazatetrahydrofolic acid2-{4-[2-(2-Amino-4-oxo-3,4,5,6,7,8Show More⌵

    Mol. Formula:
    C21H25N5O6

    M.W.:
    443.46

    30  activity values

    16   unique targets

    Type:
    Small molecule

    AlogP:
    1.03

    Polar Surface Area:
    187.76

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  4. ALA130518

    Name:
    5-Amino-2-{4-[(2-amino-4-oxo-5-trifluoromethyl-3,4-dihydro-quinazolin-6-ylmShow More⌵

    Mol. Formula:
    C22H23F3N6O4

    M.W.:
    492.46

    4  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.47

    Polar Surface Area:
    176.48

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  5. ALA339240

    Name:
    5-Amino-2-{4-[(5-fluoro-2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylamino)-meShow More⌵

    Mol. Formula:
    C22H24FN5O4

    M.W.:
    441.46

    4  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.32

    Polar Surface Area:
    150.46

    HBA:
    7

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  6. ALA133637

    Name:
    5-Amino-2-{4-[(2-amino-4-oxo-5-trifluoromethyl-3,4-dihydro-quinazolin-6-ylaShow More⌵

    Mol. Formula:
    C22H23F3N6O4

    M.W.:
    492.46

    4  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.47

    Polar Surface Area:
    176.48

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  7. ALA340993

    Name:
    5-Amino-2-{4-[(2-amino-5-fluoro-4-oxo-3,4-dihydro-quinazolin-6-ylamino)-metShow More⌵

    Mol. Formula:
    C21H23FN6O4

    M.W.:
    442.45

    4  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.59

    Polar Surface Area:
    176.48

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.29

    DETAILS
  8. ALA335629

    Name:
    5-Amino-2-{4-[(2-amino-5-chloro-4-oxo-3,4-dihydro-quinazolin-6-ylamino)-metShow More⌵

    Mol. Formula:
    C21H23ClN6O4

    M.W.:
    458.91

    4  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.10

    Polar Surface Area:
    176.48

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  9. ALA119674

    Name:
    2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[2,3-d]pyrimidin-6-ylmethyShow More⌵

    Mol. Formula:
    C20H24N6O6

    M.W.:
    444.45

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    0.51

    Polar Surface Area:
    199.79

    HBA:
    9

    HBD:
    7

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  10. ALA331279

    Name:
    (S)-5-Amino-2-{5-[(2-amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[2,3-d]pyrimidShow More⌵

    Mol. Formula:
    C21H27N7O4

    M.W.:
    441.49

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    0.61

    Polar Surface Area:
    179.72

    HBA:
    9

    HBD:
    6

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  11. ALA117462

    Name:
    (S)-5-Amino-2-{5-[(2-amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-ylmetShow More⌵

    Mol. Formula:
    C21H23N7O4

    M.W.:
    437.46

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.07

    Polar Surface Area:
    180.58

    HBA:
    9

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  12. ALA115851

    Name:
    (S)-2-{5-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amiShow More⌵

    Mol. Formula:
    C21H20N6O6

    M.W.:
    452.43

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.20

    Polar Surface Area:
    191.86

    HBA:
    9

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  13. ALA119248

    Name:
    (S)-2-{5-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[2,3-d]pyrimidin-6-ylmShow More⌵

    Mol. Formula:
    C21H24N6O6

    M.W.:
    456.46

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    0.73

    Polar Surface Area:
    191.00

    HBA:
    9

    HBD:
    6

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  14. ALA83868

    Name:
    5-Amino-2-{4-[(2-amino-4-hydroxy-5,6,7,8-tetrahydro-pteridin-6-ylmethyl)-amShow More⌵

    Mol. Formula:
    C19H26N8O4

    M.W.:
    430.47

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    0.00

    Polar Surface Area:
    200.54

    HBA:
    10

    HBD:
    8

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
  15. ALA83644

    Name:
    5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}Show More⌵

    Mol. Formula:
    C20H23F2N9O3

    M.W.:
    475.46

    3  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    0.39

    Polar Surface Area:
    199.26

    HBA:
    10

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.29

    DETAILS
  16. ALA289923

    Name:
    5-Amino-2-{4-[(2-amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[2,3-d]pyrimidin-6Show More⌵

    Mol. Formula:
    C20H27N7O4

    M.W.:
    429.48

    27  activity values

    8   unique targets

    Type:
    Small molecule

    AlogP:
    0.38

    Polar Surface Area:
    188.51

    HBA:
    9

    HBD:
    7

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.29

    DETAILS
  17. ALA41743

    Name:
    5-Amino-2-{4-[(2-amino-4-oxo-3,4-dihydro-pteridin-6-ylmethyl)-amino]-benzoyShow More⌵

    Mol. Formula:
    C19H22N8O4

    M.W.:
    426.44

    3  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    0.24

    Polar Surface Area:
    202.26

    HBA:
    10

    HBD:
    6

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
  18. ALA43288

    Name:
    5-Amino-2-[4-(4-oxo-3,4-dihydro-quinazolin-6-ylmethylsulfanyl)-benzoylaminoShow More⌵

    Mol. Formula:
    C21H22N4O4S

    M.W.:
    426.50

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    2.55

    Polar Surface Area:
    138.43

    HBA:
    7

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.38

    DETAILS
  19. ALA41161

    Name:
    5-Amino-2-[4-(2-amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethylsulfanyl)-benzShow More⌵

    Mol. Formula:
    C21H23N5O4S

    M.W.:
    441.51

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    2.13

    Polar Surface Area:
    164.45

    HBA:
    8

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.31

    DETAILS
  20. ALA39107

    Name:
    5-Amino-2-[4-(4-oxo-3,4-dihydro-quinazolin-6-ylmethoxy)-benzoylamino]-pentaShow More⌵

    Mol. Formula:
    C21H22N4O5

    M.W.:
    410.43

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.84

    Polar Surface Area:
    147.66

    HBA:
    7

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
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