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Pneumocystis carinii

Name And Classification

ID:  ALA613064

Type:  ORGANISM

Organism:  Pneumocystis carinii

Species Group:  Pneumocystis carinii

Associated Active Ligands

  1. Tetrahydrouridine
    ALA9025

    Name:
    1-cyclopropylamino(imino)methyl-4-{4-[4-cyclopropylamino(imino)methylphenyl]-1,4-diazepan-1-yl}benzene

    Mol. Formula:
    C25H32N6

    M.W.:
    416.57

    Type:
    Small molecule

    AlogP:
    3.56

    Polar Surface Area:
    78.24

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    0

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.43

    DETAILS
  2. Tetrahydrouridine
    ALA9053

    Name:
    1N-[4-{4-[4-butylamino(imino)methylphenyl]-1,4-diazepan-1-yl}phenyl(imino)methyl]-1-butanamine

    Mol. Formula:
    C27H40N6

    M.W.:
    448.66

    Type:
    Small molecule

    AlogP:
    4.83

    Polar Surface Area:
    78.24

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    0

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.24

    DETAILS
  3. Tetrahydrouridine
    ALA9121

    Name:
    2-[4-(4-{4-[2-hydroxyethylamino(imino)methyl]phenyl}-1,4-diazepan-1-yl)phenyl(imino)methylamino]-1-ethanol

    Mol. Formula:
    C23H32N6O2

    M.W.:
    424.55

    Type:
    Small molecule

    AlogP:
    1.01

    Polar Surface Area:
    121.20

    HBA:
    6

    HBD:
    5

    #RO5 Violations:
    0

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.32

    DETAILS
  4. Tetrahydrouridine
    ALA9490

    Name:
    2N-[4-(4-{4-[tert-butylamino(imino)methyl]phenyl}-1,4-diazepan-1-yl)phenyl(imino)methyl]-2-methyl-2-propanamine

    Mol. Formula:
    C27H40N6

    M.W.:
    448.66

    Type:
    Small molecule

    AlogP:
    4.41

    Polar Surface Area:
    83.24

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.54

    DETAILS
  5. Tetrahydrouridine
    ALA269032

    Name:
    4-(4-{4-[(E)-amino(imino)methyl]phenyl}-1,4-diazepan-1-yl)benzenecarboximidamide

    Mol. Formula:
    C19H24N6

    M.W.:
    336.44

    Type:
    Small molecule

    AlogP:
    1.97

    Polar Surface Area:
    106.22

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  6. Tetrahydrouridine
    ALA9341

    Name:
    2N-imino(4-{4-[4-imino(isopropylamino)methylphenyl]-1,4-diazepan-1-yl}phenyl)methyl-2-propanamine

    Mol. Formula:
    C25H36N6

    M.W.:
    420.61

    Type:
    Small molecule

    AlogP:
    3.63

    Polar Surface Area:
    83.24

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  7. Tetrahydrouridine
    ALA276256

    Name:
    N*4*-(6-Methoxy-4-methyl-quinolin-8-yl)-pentane-1,4-diamine

    Mol. Formula:
    C16H23N3O

    M.W.:
    273.38

    Type:
    Small molecule

    AlogP:
    3.09

    Polar Surface Area:
    60.17

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.85

    DETAILS
  8. Tetrahydrouridine
    ALA280098

    Name:
    1,4-di[4-(4,5-dihydro-1H-2-imidazolyl)phenoxy]-(Z)-2-butene

    Mol. Formula:
    C22H24N4O2

    M.W.:
    376.46

    Type:
    Small molecule

    AlogP:
    2.40

    Polar Surface Area:
    67.24

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.69

    DETAILS
  9. Tetrahydrouridine
    ALA14660

    Name:
    1,4-di[4-(4,5-dihydro-1H-2-imidazolyl)phenoxy]-(E)-2-butene

    Mol. Formula:
    C22H24N4O2

    M.W.:
    376.46

    Type:
    Small molecule

    AlogP:
    2.40

    Polar Surface Area:
    67.24

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.69

    DETAILS
  10. Tetrahydrouridine
    ALA276807

    Name:
    4-[((2E)-4-{4-[(E)-amino(imino)methyl]phenoxy}but-2-enyl)oxy]benzenecarboximidamide

    Mol. Formula:
    C18H20N4O2

    M.W.:
    324.38

    Type:
    Small molecule

    AlogP:
    2.27

    Polar Surface Area:
    118.20

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    0

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS