Compounds

Type:
Unknown

AlogP:
1.79

Polar Surface Area:
195.27

HBA:
9

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA4175216

Name:
(6S,12S,15S,18S,21S)-21-((7S,10S,13S)-7-((1H-imidazol-5-yl)methyl)-14-hydroShow More⌵

Mol. Formula:
C58H89N16O14+

M.W.:
1234.45

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4169589

Name:
(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-(3-amino-3-oxopropyl)-15-(4-aminobutylShow More⌵

Mol. Formula:
C86H131N22O25S+

M.W.:
1905.19

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3970021

Name:
(6S,9S,12S,15S)-6-benzyl-15-((S)-3-hydroxy-1-methoxy-1-oxopropan-2-ylcarbamShow More⌵

Mol. Formula:
C40H60N7O9+

M.W.:
782.96

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
0.19

Polar Surface Area:
221.13

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA3827924

Name:
(4-{2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethoxy}-2,6-dimethylpheShow More⌵

Mol. Formula:
C24H30N4O6

M.W.:
470.53

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
123.43

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3827733

Name:
N-(4-{2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethoxy}-2,6-dimethylpShow More⌵

Mol. Formula:
C25H33N3O7S

M.W.:
519.62

2 activity values

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
114.48

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3827336

Name:
2-(4-amino-3,5-dimethylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]eShow More⌵

Mol. Formula:
C23H29N3O5

M.W.:
427.50

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
94.33

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3827834

Name:
(4-{2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethoxy}-2-methylphenyl)Show More⌵

Mol. Formula:
C23H28N4O6

M.W.:
456.50

Type:
Small molecule

AlogP:
1.87

Polar Surface Area:
123.43

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3827805

Name:
N-(4-{2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethoxy}-2-methylphenyShow More⌵

Mol. Formula:
C24H31N3O7S

M.W.:
505.59

2 activity values

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
114.48

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3827451

Name:
2-(4-amino-3-methylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanShow More⌵

Mol. Formula:
C22H27N3O5

M.W.:
413.47

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
94.33

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

MS37452

Name:
1-(4-(2,3-dimethoxybenzoyl)piperazin-1-yl)-2-(m-tolyloxy)ethanone

Mol. Formula:
C22H26N2O5

M.W.:
398.46

10 activity values

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
68.31

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3828227

Name:
2-(4-amino-3-isopropyl-5-methylphenoxy)-1-(4-(2,3-dimethoxybenzoyl)piperaziShow More⌵

Mol. Formula:
C25H33N3O5

M.W.:
455.56

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
94.33

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3827860

Name:
N-(4-(2-(4-(2,3-dimethoxybenzoyl)piperazin-1-yl)-2-oxoethoxy)-2,6-dimethylpShow More⌵

Mol. Formula:
C24H31N3O7S

M.W.:
505.59

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
114.48

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3827773

Name:
N-(4-(2-(4-(2,3-dimethoxybenzoyl)piperazin-1-yl)-2-oxoethoxy)-2-methylphenyShow More⌵

Mol. Formula:
C24H29N3O6

M.W.:
455.51

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
97.41

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3781600

Name:
(11S,14S,17S,20S)-20-((S)-2-((S)-2-((S)-2-(4-bromobenzamido)-3-phenylpropanShow More⌵

Mol. Formula:
C63H90BrN12O14S+

M.W.:
1351.45

3 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3780663

Name:
(11S,14S,17S,20S)-20-((S)-2-((S)-2-((S)-2-(4-bromobenzamido)-3-phenylpropanShow More⌵

Mol. Formula:
C61H86BrN12O14S+

M.W.:
1323.40

3 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3781271

Name:
(3S,6S,9S,12S)-12-((S)-1-amino-3-hydroxy-1-oxopropan-2-ylcarbamoyl)-3-benzyShow More⌵

Mol. Formula:
C40H53BrN7O8+

M.W.:
839.81

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
229.05

HBA:
8

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA3559502

Name:
(3S,6S,9S,12S)-3-benzyl-1-(4-bromophenyl)-9-cyclopentyl-6-methyl-1,4,7,10,1Show More⌵

Mol. Formula:
C37H55BrN7O5+

M.W.:
757.80

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
171.52

HBA:
6

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3234444

Name:
(S)-2-((S)-2-((S)-2-((S)-2-acetamido-3-phenylpropanamido)propanamido)-4-metShow More⌵

Mol. Formula:
C29H47N7O7

M.W.:
605.74