Compounds

Type:
Unknown

AlogP:
3.69

Polar Surface Area:
83.42

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4877837

Name:
4-((1-((6-bromo-2-chloroquinolin-3-yl)methyl)-1H-1
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Mol. Formula:
C22H17BrClN7O2

M.W.:
526.78

Type:
Unknown

AlogP:
3.69

Polar Surface Area:
92.65

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4872920

Name:
4-((1-((2-chloro-6-methylquinolin-3-yl)methyl)-1H-
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Mol. Formula:
C22H18ClN7O

M.W.:
431.89

Type:
Unknown

AlogP:
3.23

Polar Surface Area:
83.42

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4870985

Name:
4-((1-((2-chloroquinolin-3-yl)methyl)-1H-1,2,3-tri
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Mol. Formula:
C22H18ClN7O2

M.W.:
447.89

Type:
Unknown

AlogP:
2.93

Polar Surface Area:
92.65

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4867793

Name:
4-((1-((2-chloro-6-methylquinolin-3-yl)methyl)-1H-
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Mol. Formula:
C23H20ClN7O2

M.W.:
461.91

Type:
Unknown

AlogP:
3.24

Polar Surface Area:
92.65

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4864724

Name:
4-((1-((2,7-dichloroquinolin-3-yl)methyl)-1H-1,2,3
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Mol. Formula:
C22H17Cl2N7O2

M.W.:
482.33

Type:
Unknown

AlogP:
3.59

Polar Surface Area:
92.65

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA5291255

Name:
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dih
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Mol. Formula:
C16H16N2O8

M.W.:
364.31

Type:
---

AlogP:
-1.28

Polar Surface Area:
151.08

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5290576

Name:
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dih
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Mol. Formula:
C16H17N3O8

M.W.:
379.33

Type:
---

AlogP:
-1.70

Polar Surface Area:
177.10

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5290045

Name:
Sclerodermin A

Mol. Formula:
C47H62N8O15

M.W.:
979.05

Type:
---

AlogP:
-2.43

Polar Surface Area:
358.38

HBA:
14

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA1078198

Name:
3-Methyl-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]-
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Mol. Formula:
C19H16N2O2

M.W.:
304.35

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
54.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1077437

Name:
N'-[(1E)-Ethylidene]-3-methyl-1-benzofuran-2-carbo
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Mol. Formula:
C12H12N2O2

M.W.:
216.24

Type:
Small molecule

AlogP:
2.48

Polar Surface Area:
54.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA1080766

Name:
N-Hydroxy-2-{[(3-methyl-1-benzofuran-2-yl)carbonyl
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Mol. Formula:
C19H18N6O5

M.W.:
410.39

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
154.39

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA1077408

Name:
3-Methyl-N'-1-methyl-2-[(4-nitrophenyl)hydrazono-2
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Mol. Formula:
C25H21N5O6S

M.W.:
519.54

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
156.27

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA1080587

Name:
(1E,2Z,3E)-1-(Piperidin-1-yl)-1-[(4-bromophenyl)hy
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Mol. Formula:
C31H29BrClN5O2

M.W.:
618.96

Type:
Small molecule

AlogP:
7.87

Polar Surface Area:
82.23

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA1075637

Name:
(1E,2Z,3E)-1-(Piperidin-1-yl)-1-[(4-nitrophenyl)hy
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Mol. Formula:
C31H30N6O4

M.W.:
550.62

Type:
Small molecule

AlogP:
6.36

Polar Surface Area:
125.37

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA1081316

Name:
(1E,2Z,3E)-1-(Piperidin-1-yl)-1-(phenylhydrazono)-
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Mol. Formula:
C31H31N5O2

M.W.:
505.62

Type:
Small molecule

AlogP:
6.45

Polar Surface Area:
82.23

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA1079863

Name:
(1E,2E)-1-(Piperidin-1-yl)-1-[(4-nitrophenyl)hydra
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Mol. Formula:
C24H26N6O4

M.W.:
462.51

31 activity values

Type:
Small molecule

AlogP:
4.67

Polar Surface Area:
125.37

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA1079862

Name:
(1E,2E)-1-(Piperidin-1-yl)-1-phenylhydrazono-2-[(3
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Mol. Formula:
C24H27N5O2

M.W.:
417.51

Type:
Small molecule

AlogP:
4.76

Polar Surface Area:
82.23

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA1079861

Name:
(1Z,2E)-2-{[(3-Methylbenzofuran-2-yl)carbonyl]hydr
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Mol. Formula:
C19H16BrClN4O2

M.W.:
447.72

Type:
Small molecule

AlogP:
5.27

Polar Surface Area:
78.99

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA1079860

Name:
(1Z,2E)-2-{[(3-Methylbenzofuran-2-yl)carbonyl]hydr
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Mol. Formula:
C19H16ClN5O4

M.W.:
413.82