Compounds

Type:
Small molecule

AlogP:
2.74

Polar Surface Area:
111.82

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3604629

Name:
ethyl 2-methyl-1,3-dioxoisoindolin-5-yl (6-aminopyridin-3-yl)methylphosphonShow More⌵

Mol. Formula:
C17H19ClN3O5P

M.W.:
411.78

3 activity values

Type:
Small molecule

AlogP:
2.70

Polar Surface Area:
111.82

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3604628

Name:
diphenyl 3-(6-aminopyridin-3-yl)-1-(2-isopropyl-1,3-dioxoisoindolin-5-ylamiShow More⌵

Mol. Formula:
C31H32ClN4O5P

M.W.:
607.05

3 activity values

Type:
Small molecule

AlogP:
6.39

Polar Surface Area:
123.85

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA3604627

Name:
{3-(6-aminopyridin-3-yl)-1-[(N-methylphthalimid-5-yl)amino]propyl}phosphonaShow More⌵

Mol. Formula:
C29H28ClN4O5P

M.W.:
578.99

3 activity values

Type:
Small molecule

AlogP:
5.61

Polar Surface Area:
123.85

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3604626

Name:
2-methyl-1,3-dioxoisoindolin-5-yl 3-(6-aminopyridin-3-yl)propanoate hydrochShow More⌵

Mol. Formula:
C17H16ClN3O4

M.W.:
361.79

7 activity values

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
102.59

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2448378

Name:
BABIM (zinc complex)

Mol. Formula:
C17H16N8Zn

M.W.:
397.76

2 activity values

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
157.10

HBA:
4

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA424699

Name:
2-((4,6-difluoro-7-hydroxy-1H-benzo[d]imidazol-2-yl)difluoromethyl)-N-(2-(4Show More⌵

Mol. Formula:
C25H18F5N5O3

M.W.:
531.44

Type:
Small molecule

AlogP:
4.52

Polar Surface Area:
105.06

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA379076

Name:
2-((4,6-difluoro-1H-benzo[d]imidazol-2-yl)difluoromethyl)-N-(2-hydroxyethylShow More⌵

Mol. Formula:
C19H15F4N5O2

M.W.:
421.35

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
95.83

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA378085

Name:
2-((4,6-difluoro-1H-benzo[d]imidazol-2-yl)difluoromethyl)-3-methyl-3H-benzoShow More⌵

Mol. Formula:
C17H11F4N5O

M.W.:
377.30

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
89.59

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA209054

Name:
2-((5,7-difluoro-1H-benzo[d]imidazol-2-yl)difluoromethyl)-N-(2-(4-fluoropheShow More⌵

Mol. Formula:
C25H18F5N5O3

M.W.:
531.44

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
105.06

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA212765

Name:
2-((4,6-difluoro-5-hydroxy-1H-benzo[d]imidazol-2-yl)difluoromethyl)-N-(2-(4Show More⌵

Mol. Formula:
C25H18F5N5O3

M.W.:
531.44

Type:
Small molecule

AlogP:
4.52

Polar Surface Area:
105.06

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA160602

Name:
4-(3,4-Dichloro-benzylcarbamoyl)-butyric acid 1,1,3-trioxo-1,3-dihydro-1lamShow More⌵

Mol. Formula:
C20H18Cl2N2O6S

M.W.:
485.35

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
109.85

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA157487

Name:
4-(4-Methoxy-benzylcarbamoyl)-butyric acid 1,1,3-trioxo-1,3-dihydro-1lambdaShow More⌵

Mol. Formula:
C21H22N2O7S

M.W.:
446.48

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
119.08

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA439808

Name:
3-{Benzyloxycarbonyl-[3-(1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiShow More⌵

Mol. Formula:
C23H23N3O10S

M.W.:
533.52

Type:
Small molecule

AlogP:
1.54

Polar Surface Area:
176.69

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA144711

Name:
3-Benzyloxycarbonylamino-benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-bShow More⌵

Mol. Formula:
C23H18N2O7S

M.W.:
466.47

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
119.08

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA144342

Name:
4-Benzyloxycarbonylamino-benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-bShow More⌵

Mol. Formula:
C23H18N2O7S

M.W.:
466.47

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
119.08

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA143450

Name:
6-Benzyloxycarbonylamino-hexanoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-Show More⌵

Mol. Formula:
C22H24N2O7S

M.W.:
460.51

Type:
Small molecule

AlogP:
2.82

Polar Surface Area:
119.08

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA357829

Name:
4-(Phenoxycarbonylamino-methyl)-benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambShow More⌵

Mol. Formula:
C23H18N2O7S

M.W.:
466.47

Type:
Small molecule

AlogP:
2.93

Polar Surface Area:
119.08

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA357689

Name:
6-Benzyloxycarbonylamino-2-{tert-butoxycarbonyl-[3-(1,1,3-trioxo-1,3-dihydrShow More⌵

Mol. Formula:
C28H33N3O11S

M.W.:
619.65

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
185.92

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA358761

Name:
{Benzyloxycarbonyl-[(S)-2-(1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isotShow More⌵

Mol. Formula:
C22H21N3O10S

M.W.:
519.49