Compounds

ALA1084164

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid[1-((S)-1-Benzyl-4-{4-[[(E)-ethyShow More⌵

Mol. Formula:
C38H52N6O3S

M.W.:
672.94

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
89.51

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA1084163

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid{1-[(S)-1-Benzyl-4-(4-ethanesulfShow More⌵

Mol. Formula:
C33H44N4O4S2

M.W.:
624.87

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.73

Polar Surface Area:
98.82

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1084162

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid(-{(S)-1-Benzyl-4-[4-(propane-2-Show More⌵

Mol. Formula:
C34H46N4O4S2

M.W.:
638.90

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
98.82

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1084161

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid{1-[(S)-1-Benzyl-4-(4-methylsulfShow More⌵

Mol. Formula:
C31H41N5O4S2

M.W.:
611.83

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
124.84

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA1084160

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid{-[(S)-1-Benzyl-4-(4-dimethylsulShow More⌵

Mol. Formula:
C33H45N5O4S2

M.W.:
639.89

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
102.06

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA1084159

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid(1-{(S)-1-Benzyl-4-[4-(morpholinShow More⌵

Mol. Formula:
C35H47N5O5S2

M.W.:
681.93

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
111.29

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1084158

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid(1-{(S)-1-Benzyl-4-[4-(morpholinShow More⌵

Mol. Formula:
C36H47N5O4S

M.W.:
645.87

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.83

Polar Surface Area:
94.22

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA1084251

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid{1-[(S)-1-Benzyl-4-(4-formylpipeShow More⌵

Mol. Formula:
C32H40N4O3S

M.W.:
560.76

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.53

Polar Surface Area:
81.75

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA1083880

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid(1-{(S)-1-Benzyl-4-[4-(1-methyl-Show More⌵

Mol. Formula:
C37H45N5O3S

M.W.:
639.87

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.56

Polar Surface Area:
86.68

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA1083879

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid(1-{(S)-1-Benzyl-4-[4-(tetrahydrShow More⌵

Mol. Formula:
C37H48N4O4S

M.W.:
644.88

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.33

Polar Surface Area:
90.98

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1083878

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid(1-{(S)-1-Benzyl-4-[4-(3-ethoxypShow More⌵

Mol. Formula:
C36H50N4O3S

M.W.:
618.89

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.80

Polar Surface Area:
73.91

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA1083877

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid(1-{(S)-1-Benzyl-4-[4-(2-methyl-Show More⌵

Mol. Formula:
C34H44N8O2S

M.W.:
628.85

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
108.28

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA1083876

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid(1-{(S)-1-Benzyl-4-[4-(3H-imidazShow More⌵

Mol. Formula:
C35H44N6O2S

M.W.:
612.84

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.30

Polar Surface Area:
93.36

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA1083875

Name:
6-Methyl-benzo[b]thiophene-2-carboxylic Acid{1-[(S)-1-Benzyl-4-(4-furan-3-yShow More⌵

Mol. Formula:
C36H44N4O3S

M.W.:
612.84

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.17

Polar Surface Area:
77.82

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA1083874

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid{1-[(S)-1-Benzyl-4-(4-thiophen-3Show More⌵

Mol. Formula:
C36H44N4O2S2

M.W.:
628.91

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.64

Polar Surface Area:
64.68

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA1083873

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid{1-[(S)-1-Benzyl-4-(4-thiophen-2Show More⌵

Mol. Formula:
C36H44N4O2S2

M.W.:
628.91

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.64

Polar Surface Area:
64.68

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA1083872

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid{1-[(S)-1-Benzyl-4-(4-pyridin-4-Show More⌵

Mol. Formula:
C37H45N5O2S

M.W.:
623.87

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.97

Polar Surface Area:
77.57

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA1083871

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid{1-[(S)-1-Benzyl-4-(4-pyridin-3-Show More⌵

Mol. Formula:
C37H45N5O2S

M.W.:
623.87

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.97

Polar Surface Area:
77.57

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA1083870

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid{1-[(S)-1-Benzyl-4-(4-pyridin-2-Show More⌵

Mol. Formula:
C37H45N5O2S

M.W.:
623.87

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.97

Polar Surface Area:
77.57

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA1083869

Name:
6-Methylbenzo[b]thiophene-2-carboxylic Acid(1-{(S)-1-Benzyl-4-[4-(4-fluorobShow More⌵

Mol. Formula:
C38H45FN4O2S

M.W.:
640.87

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.72

Polar Surface Area:
64.68

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.18

DETAILS