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NSCLC

Name And Classification

ID:  ALA612554

Type:  CELL-LINE

Organism:  Homo sapiens

Species Group:  Homo sapiens

Name:  NSCLC

Description:  NSCLC (Non-small cell lung carcinoma cells)

Source tissue:  Non-small cell lung carcinoma cells

Source Organism:  Homo sapiens

Source Tax ID:  9606

Associated Active Ligands

  1. Tetrahydrouridine
    ALA17289

    Name:
    N-[6-(4-chlorophenoxy)hexyl]-N''-cyano-N'-pyridin-4-ylguanidine

    Mol. Formula:
    C19H22ClN5O

    M.W.:
    371.87

    Type:
    Small molecule

    AlogP:
    4.21

    Polar Surface Area:
    82.33

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.30

    DETAILS
  2. Tetrahydrouridine
    ALA105334

    Name:
    (E)-(6-(3-methoxyphenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine

    Mol. Formula:
    C20H25N5O2

    M.W.:
    367.45

    Type:
    Small molecule

    AlogP:
    3.57

    Polar Surface Area:
    91.56

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS
  3. Tetrahydrouridine
    ALA105579

    Name:
    (E)-(6-(2-nitrophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine

    Mol. Formula:
    C19H22N6O3

    M.W.:
    382.42

    Type:
    Small molecule

    AlogP:
    3.47

    Polar Surface Area:
    125.47

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.12

    DETAILS
  4. Tetrahydrouridine
    ALA104254

    Name:
    (E)-2-cyano(7-phenoxyheptyl)-3-(pyridin-3-yl)guanidine

    Mol. Formula:
    C20H25N5O

    M.W.:
    351.45

    Type:
    Small molecule

    AlogP:
    3.95

    Polar Surface Area:
    82.33

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS
  5. Tetrahydrouridine
    ALA323553

    Name:
    (E)-(6-(3-nitrophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine

    Mol. Formula:
    C19H22N6O3

    M.W.:
    382.42

    Type:
    Small molecule

    AlogP:
    3.47

    Polar Surface Area:
    125.47

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.12

    DETAILS
  6. Tetrahydrouridine
    ALA320669

    Name:
    (E)-(6-(3-chlorophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine

    Mol. Formula:
    C19H22ClN5O

    M.W.:
    371.87

    Type:
    Small molecule

    AlogP:
    4.21

    Polar Surface Area:
    82.33

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  7. Tetrahydrouridine
    ALA316583

    Name:
    (E)-2-cyano(7-phenoxyheptyl)-3-(pyridin-4-yl)guanidine

    Mol. Formula:
    C20H25N5O

    M.W.:
    351.45

    Type:
    Small molecule

    AlogP:
    3.95

    Polar Surface Area:
    82.33

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS
  8. Tetrahydrouridine
    ALA106064

    Name:
    (E)-(7-(4-chlorophenoxy)heptyl)-2-cyano-3-(pyridin-4-yl)guanidine

    Mol. Formula:
    C20H24ClN5O

    M.W.:
    385.90

    Type:
    Small molecule

    AlogP:
    4.60

    Polar Surface Area:
    82.33

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  9. Tetrahydrouridine
    ALA420103

    Name:
    (E)-(6-(2,4,5-trichlorophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine

    Mol. Formula:
    C19H20Cl3N5O

    M.W.:
    440.76

    Type:
    Small molecule

    AlogP:
    5.52

    Polar Surface Area:
    82.33

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.13

    DETAILS
  10. Tetrahydrouridine
    ALA419732

    Name:
    (E)-(5-(4-chlorophenoxy)pentyl)-2-cyano-3-(pyridin-4-yl)guanidine

    Mol. Formula:
    C18H20ClN5O

    M.W.:
    357.85

    Type:
    Small molecule

    AlogP:
    3.82

    Polar Surface Area:
    82.33

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.25

    DETAILS