Compounds

ALA5266123

Name:
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-[(4-chlorophenyl)caShow More⌵

Mol. Formula:
C26H21Cl2N3O3S

M.W.:
526.45

Type:
---

AlogP:
6.01

Polar Surface Area:
72.36

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5282735

Name:
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetyl]-2-cyano-acShow More⌵

Mol. Formula:
C22H19ClN4O4

M.W.:
438.87

Type:
---

AlogP:
2.90

Polar Surface Area:
113.22

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5280219

Name:
methyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetyl]carbShow More⌵

Mol. Formula:
C28H24ClN3O5S

M.W.:
550.04

Type:
---

AlogP:
5.14

Polar Surface Area:
98.66

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA5279318

Name:
5-(4-chlorophenyl)-4-oxo-7-((((2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxytetrahShow More⌵

Mol. Formula:
C20H19ClN4O8S

M.W.:
510.91

Type:
---

AlogP:
-0.95

Polar Surface Area:
204.08

HBA:
11

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA5278619

Name:
N-(2-amino-3,5-dicyano-6-oxo-4-phenyl-1-pyridyl)-2-[5-methoxy-2-methyl-1-[4Show More⌵

Mol. Formula:
C37H33N7O4

M.W.:
639.72

Type:
---

AlogP:
5.10

Polar Surface Area:
159.17

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA5278592

Name:
N-[2-amino-4-(4-chlorophenyl)-3,5-dicyano-6-oxo-1-pyridyl]-2-[5-methoxy-2-mShow More⌵

Mol. Formula:
C37H32ClN7O4

M.W.:
674.16

Type:
---

AlogP:
5.76

Polar Surface Area:
159.17

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA5277594

Name:
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-(3-cyano-4,6-dimethShow More⌵

Mol. Formula:
C27H23ClN4O4

M.W.:
502.96

Type:
---

AlogP:
4.26

Polar Surface Area:
106.12

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5276908

Name:
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-(phenylcarbamothioyShow More⌵

Mol. Formula:
C26H22ClN3O3S

M.W.:
492.00

Type:
---

AlogP:
5.36

Polar Surface Area:
72.36

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA5274256

Name:
5-(4-chlorophenyl)-6-imino-7-phenyl-2-thioxo-2,3,6,7-tetrahydro-1H-pyrano[2Show More⌵

Mol. Formula:
C21H14ClN5O2S

M.W.:
435.90

Type:
---

AlogP:
4.04

Polar Surface Area:
99.55

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5290545

Name:
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-[(4-fluorophenyl)caShow More⌵

Mol. Formula:
C26H21ClFN3O3S

M.W.:
509.99

Type:
---

AlogP:
5.50

Polar Surface Area:
72.36

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5270337

Name:
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-[(4-methoxyphenyl)cShow More⌵

Mol. Formula:
C27H24ClN3O4S

M.W.:
522.03

Type:
---

AlogP:
5.36

Polar Surface Area:
81.59

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5268937

Name:
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-(p-tolylcarbamothioShow More⌵

Mol. Formula:
C27H24ClN3O3S

M.W.:
506.03

Type:
---

AlogP:
5.66

Polar Surface Area:
72.36

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA5282951

Name:
ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetyl]carbaShow More⌵

Mol. Formula:
C29H26ClN3O5S

M.W.:
564.06

Type:
---

AlogP:
5.53

Polar Surface Area:
98.66

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4576547

Name:
((2R,3R,4R,5R,6R)-4-((2S,3R,4R,5S,6S)-4-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxShow More⌵

Mol. Formula:
C34H44O18

M.W.:
740.71

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-2.26

Polar Surface Area:
283.98

HBA:
18

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA4556386

Name:
((3S,4R,5S)-5-((2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxyShow More⌵

Mol. Formula:
C25H30O15

M.W.:
570.50

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-1.68

Polar Surface Area:
234.29

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4538181

Name:
(3S,5S,9R,10S,13R,14R,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,Show More⌵

Mol. Formula:
C29H48O

M.W.:
412.70

3 activity values

3 unique targets

Type:
Unknown

AlogP:
7.80

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4530118

Name:
((2R,3R,4S,5R,6R)-2-(acetoxymethyl)-5-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymShow More⌵

Mol. Formula:
C36H46O20

M.W.:
798.74

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-1.98

Polar Surface Area:
310.28

HBA:
20

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

Acetylacteoside

Name:
(R)-3-((S)-3,4-Dihydroxy-phenyl)-acrylic acid (R)-2-((R)-acetoxymethyl)-4-(Show More⌵

Mol. Formula:
C31H38O16

M.W.:
666.63

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.45

Polar Surface Area:
251.36

HBA:
16

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4472111

Name:
Axinelline A

Mol. Formula:
C12H15NO6

M.W.:
269.25

22 activity values

9 unique targets

Type:
Unknown

AlogP:
-0.25

Polar Surface Area:
116.09

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4467432

Name:
((2R,3R,4S,5R,6R)-5-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuShow More⌵

Mol. Formula:
C34H44O19

M.W.:
756.71

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-2.55

Polar Surface Area:
304.21

HBA:
19

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.06

DETAILS