Compounds

ALA5267078

Name:
(3-methoxy-1,2,4-thiadiazol-5-yl)leucylproline

Mol. Formula:
C14H22N4O4S

M.W.:
342.42

Type:
---

AlogP:
1.45

Polar Surface Area:
104.65

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5279360

Name:
8-hydroxy-N-(2-hydroxyethyl)-5-nitroquinoline-7-carboxamide

Mol. Formula:
C12H11N3O5

M.W.:
277.24

Type:
---

AlogP:
0.57

Polar Surface Area:
125.59

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA5274143

Name:
N-benzyl-8-hydroxy-5-nitroquinoline-7-carboxamide

Mol. Formula:
C17H13N3O4

M.W.:
323.31

Type:
---

AlogP:
2.78

Polar Surface Area:
105.36

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA5289669

Name:
N-butyl-8-hydroxy-5-nitroquinoline-7-carboxamide

Mol. Formula:
C14H15N3O4

M.W.:
289.29

Type:
---

AlogP:
2.38

Polar Surface Area:
105.36

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5289095

Name:
8-hydroxy-N-isopropyl-5-nitroquinoline-7-carboxamide

Mol. Formula:
C13H13N3O4

M.W.:
275.26

Type:
---

AlogP:
1.99

Polar Surface Area:
105.36

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5288920

Name:
N-(4-fluorobenzyl)-8-hydroxy-5-nitroquinoline-7-carboxamide

Mol. Formula:
C17H12FN3O4

M.W.:
341.30

Type:
---

AlogP:
2.92

Polar Surface Area:
105.36

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA5270463

Name:
N-cyclohexyl-8-hydroxy-5-nitroquinoline-7-carboxamide

Mol. Formula:
C16H17N3O4

M.W.:
315.33

Type:
---

AlogP:
2.91

Polar Surface Area:
105.36

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5283523

Name:
dibenzyl (2R,3S)-1-((S)-1-((tert-butoxycarbonyl)-L-leucyl)aziridine-2-carboShow More⌵

Mol. Formula:
C32H39N3O8

M.W.:
593.68

Type:
---

AlogP:
3.20

Polar Surface Area:
131.09

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA5282851

Name:
8-hydroxy-N-(3-methoxypropyl)-5-nitroquinoline-7-carboxamide

Mol. Formula:
C14H15N3O5

M.W.:
305.29

Type:
---

AlogP:
1.61

Polar Surface Area:
114.59

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4799671

Name:
3-Chlorophenylsulfonyl-(S)-leucyl-aminocyclopropanenitrile

Mol. Formula:
C16H20ClN3O3S

M.W.:
369.87

8 activity values

4 unique targets

Type:
Unknown

AlogP:
2.21

Polar Surface Area:
99.06

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4797550

Name:
(Biphenyl-4-yl)sulfonyl-(S)-leucyl-aminocyclopropanenitrile

Mol. Formula:
C22H25N3O3S

M.W.:
411.53

7 activity values

4 unique targets

Type:
Unknown

AlogP:
3.22

Polar Surface Area:
99.06

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4796183

Name:
N-((S)-1-(((1R,2R)-2-(benzyloxy)-1-cyanopropyl)amino)-3-(1H-indol-3-yl)-1-oShow More⌵

Mol. Formula:
C35H32N4O3

M.W.:
556.67

6 activity values

5 unique targets

Type:
Unknown

AlogP:
5.79

Polar Surface Area:
107.01

HBA:
4

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4792083

Name:
(Biphenyl-4-yl)sulfonyl-(S)-phenylalanyl-aminocyclopropanenitrile

Mol. Formula:
C25H23N3O3S

M.W.:
445.54

8 activity values

4 unique targets

Type:
Unknown

AlogP:
3.42

Polar Surface Area:
99.06

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4790787

Name:
(4'-Fluorobiphenyl-3-yl)sulfonyl-(S)-leucyl-aminocyclopropanenitrile

Mol. Formula:
C22H24FN3O3S

M.W.:
429.52

7 activity values

4 unique targets

Type:
Unknown

AlogP:
3.36

Polar Surface Area:
99.06

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4788237

Name:
(4'-Fluorobiphenyl-4-yl)sulfonyl-(S)-phenylalanyl-aminocyclopropanenitrile

Mol. Formula:
C25H22FN3O3S

M.W.:
463.53

10 activity values

6 unique targets

Type:
Unknown

AlogP:
3.55

Polar Surface Area:
99.06

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4788083

Name:
(Biphenyl-3-yl)sulfonyl-(S)-leucyl-phenylalanine-nitrile

Mol. Formula:
C27H29N3O3S

M.W.:
475.61

8 activity values

4 unique targets

Type:
Unknown

AlogP:
4.30

Polar Surface Area:
99.06

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4784909

Name:
N-((S)-1-(((1R,2R)-2-(benzyloxy)-1-cyanopropyl)amino)-3-(3-bromophenyl)-1-oShow More⌵

Mol. Formula:
C31H28BrN5O3

M.W.:
598.50

4 activity values

4 unique targets

Type:
Unknown

AlogP:
4.86

Polar Surface Area:
117.00

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4784441

Name:
N-((S)-1-(((1R,2R)-2-(benzyloxy)-1-cyanopropyl)amino)-3-(3-bromophenyl)-1-oShow More⌵

Mol. Formula:
C33H30BrN3O3

M.W.:
596.53

8 activity values

4 unique targets

Type:
Unknown

AlogP:
6.07

Polar Surface Area:
91.22

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4783610

Name:
2-Chlorosulfonyl-(S)-phenylalanyl-aminocyclopropanenitrile

Mol. Formula:
C19H18ClN3O3S

M.W.:
403.89

8 activity values

4 unique targets

Type:
Unknown

AlogP:
2.40

Polar Surface Area:
99.06

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4780230

Name:
(2S)-N-[(1R,2R)-2-(benzyloxy)-1-cyanopropyl]-2-{[1,1'-biphenyl]-4-sulfonamiShow More⌵

Mol. Formula:
C32H30ClN3O4S

M.W.:
588.13

4 activity values

4 unique targets

Type:
Unknown

AlogP:
5.51

Polar Surface Area:
108.29

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.23

DETAILS