Compounds

ALA5271947

Name:
2-(2-(dimethylamino)ethyl)-6-morpholino-5-nitro-1H-benzo[de]isoquinoline-1,Show More⌵

Mol. Formula:
C20H22N4O5

M.W.:
398.42

Type:
---

AlogP:
1.74

Polar Surface Area:
96.23

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA5269853

Name:
2-(2-hydroxyethyl)-6-morpholino-5-nitro-1H-benzo[de]isoquinoline-1,3(2H)-diShow More⌵

Mol. Formula:
C18H17N3O6

M.W.:
371.35

Type:
---

AlogP:
1.17

Polar Surface Area:
113.22

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5280600

Name:
2,2'-(azanediylbis(ethane-2,1-diyl))bis(6-([1,4'-bipiperidin]-1'-yl)-5-nitrShow More⌵

Mol. Formula:
C48H55N9O8

M.W.:
886.02

Type:
---

AlogP:
6.20

Polar Surface Area:
186.03

HBA:
13

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA5280001

Name:
2-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-6-morpholino-5-nitro-1H-benzo[de]isoqShow More⌵

Mol. Formula:
C25H21N3O7

M.W.:
475.46

Type:
---

AlogP:
3.15

Polar Surface Area:
111.45

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5277147

Name:
(4'S,6a'R,6b'S,8a'S,13a'S,13b'R)-9'-cyano-10'-imino-6a',8a'-dimethyl-1-(4-mShow More⌵

Mol. Formula:
C40H43N3O4

M.W.:
629.80

Type:
---

AlogP:
7.69

Polar Surface Area:
103.48

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5276557

Name:
2,2'-(azanediylbis(ethane-2,1-diyl))bis(5-nitro-1H-benzo[de]isoquinoline-1,Show More⌵

Mol. Formula:
C28H19N5O8

M.W.:
553.49

Type:
---

AlogP:
3.29

Polar Surface Area:
173.07

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA5275285

Name:
2,2'-(azanediylbis(ethane-2,1-diyl))bis(6-morpholino-5-nitro-1H-benzo[de]isShow More⌵

Mol. Formula:
C36H33N7O10

M.W.:
723.70

Type:
---

AlogP:
2.96

Polar Surface Area:
198.01

HBA:
13

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA5274199

Name:
2,2'-(azanediylbis(ethane-2,1-diyl))bis(6-(4-methylpiperazin-1-yl)-5-nitro-Show More⌵

Mol. Formula:
C38H39N9O8

M.W.:
749.78

Type:
---

AlogP:
2.79

Polar Surface Area:
186.03

HBA:
13

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA5286195

Name:
di-tert-butyl 4,4'-(2,2'-(azanediylbis(ethane-2,1-diyl))bis(5-nitro-1,3-dioShow More⌵

Mol. Formula:
C46H51N9O12

M.W.:
921.96

Type:
---

AlogP:
5.41

Polar Surface Area:
238.63

HBA:
15

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA5284203

Name:
2,2'-(azanediylbis(ethane-2,1-diyl))bis(5-nitro-6-(piperidin-1-yl)-1H-benzoShow More⌵

Mol. Formula:
C38H37N7O8

M.W.:
719.75

Type:
---

AlogP:
5.27

Polar Surface Area:
179.55

HBA:
11

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA5288807

Name:
(4'S,6a'R,6b'S,8a'S,13a'S,13b'R)-9'-cyano-1-(2,6-difluorobenzyl)-10'-imino-Show More⌵

Mol. Formula:
C39H39F2N3O4

M.W.:
651.75

Type:
---

AlogP:
7.66

Polar Surface Area:
103.48

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5196181

Name:
(E)-1-(4-(1-(Cyclopropylsulfonyl)-3,3,3-trifluoroprop-1-en-1-yl)phenyl)ethaShow More⌵

Mol. Formula:
C14H13F3O3S

M.W.:
318.32

6 activity values

6 unique targets

Type:
---

AlogP:
3.37

Polar Surface Area:
51.21

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA5207285

Name:
(E)-2-(3,3,3-Trifluoro-1-(phenylsulfonyl)prop-1-en-1-yl)pyridine

Mol. Formula:
C14H10F3NO2S

M.W.:
313.30

6 activity values

6 unique targets

Type:
---

AlogP:
3.46

Polar Surface Area:
47.03

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA5205285

Name:
3-Nitro-7H-dibenzo[de,g]quinolin-7-one

Mol. Formula:
C16H8N2O3

M.W.:
276.25

71 activity values

7 unique targets

Type:
---

AlogP:
3.35

Polar Surface Area:
73.10

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA5201698

Name:
(E)-1-(4-(3,3,3-Trifluoro-1-((4-fluorophenyl)sulfonyl)prop-1-en-1-yl)phenyfShow More⌵

Mol. Formula:
C17H12F4O3S

M.W.:
372.34

6 activity values

6 unique targets

Type:
---

AlogP:
4.41

Polar Surface Area:
51.21

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA5194877

Name:
(E)-1-(3-(4-((1-(4-Acetylphenyl)-3,3,3-trifluoroprop-1-en-1-yl)sulfonyl)pheShow More⌵

Mol. Formula:
C24H28ClF3N2O4S

M.W.:
533.01

6 activity values

6 unique targets

Type:
---

AlogP:
3.89

Polar Surface Area:
66.92

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA5189439

Name:
3,9-Dinitro-7H-dibenzo[de,g]quinolin-7-one

Mol. Formula:
C16H7N3O5

M.W.:
321.25

71 activity values

7 unique targets

Type:
---

AlogP:
3.26

Polar Surface Area:
116.24

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA5186787

Name:
(E)-1-(4-((4(4-Bromophenyl)sulfonyl)-3,3,3-trifluoroprop-1-en-1-yl)phenyl)eShow More⌵

Mol. Formula:
C17H12BrF3O3S

M.W.:
433.25

6 activity values

6 unique targets

Type:
---

AlogP:
5.03

Polar Surface Area:
51.21

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5185090

Name:
(E)-4-(2-(4-((1-(4-Acetylphenyl)-3,3,3-trifluoroprop-1-en-1-yl)sulfonyl)pheShow More⌵

Mol. Formula:
C23H25ClF3NO5S

M.W.:
519.97

6 activity values

6 unique targets

Type:
---

AlogP:
3.98

Polar Surface Area:
72.91

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5177315

Name:
(E)-1-(4-(3,3,3-Trifluoro-1-((4-methoxyphenyl)sulfonyl)prop-1-en-1-yl)phenyShow More⌵

Mol. Formula:
C18H15F3O4S

M.W.:
384.38

6 activity values

6 unique targets

Type:
---

AlogP:
4.27

Polar Surface Area:
60.44

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.72

DETAILS