Compounds

ALA5266141

Name:
Hippolachnin A

Mol. Formula:
C19H32O3

M.W.:
308.46

Type:
---

AlogP:
4.71

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5274530

Name:
2-(4-((quinolin-8-yloxy)methyl)-1H-1,2,3-triazol-1-yl)ethyl 4-methylbenzeneShow More⌵

Mol. Formula:
C21H20N4O4S

M.W.:
424.48

Type:
---

AlogP:
3.12

Polar Surface Area:
96.20

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5289263

Name:
4-((R)-2-((1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl)-2-(((2S,3R,4S,5S,6R)-3,4Show More⌵

Mol. Formula:
C21H33NO9

M.W.:
443.49

Type:
---

AlogP:
-1.13

Polar Surface Area:
162.62

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5287892

Name:
Mutafuran D

Mol. Formula:
C21H31BrO3

M.W.:
411.38

Type:
---

AlogP:
5.69

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA5287726

Name:
Haliscosamine

Mol. Formula:
C22H45NO4

M.W.:
387.61

Type:
---

AlogP:
3.43

Polar Surface Area:
106.94

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA5285803

Name:
(2S)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-2-((2S,4R,5R)-6-(2,4-diShow More⌵

Mol. Formula:
C20H24N4O9

M.W.:
464.43

Type:
---

AlogP:
-2.61

Polar Surface Area:
217.20

HBA:
10

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA5285448

Name:
(2S)-2-((S)-2-amino-4-(methylthio)butanamido)-2-((2S,4R,5R)-6-(2,4-dioxo-3,Show More⌵

Mol. Formula:
C16H24N4O8S

M.W.:
432.46

Type:
---

AlogP:
-2.80

Polar Surface Area:
196.97

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA5269908

Name:
alpha-L-rhamnosyl-actiphenol

Mol. Formula:
C21H27NO8

M.W.:
421.45

Type:
---

AlogP:
0.14

Polar Surface Area:
142.39

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA5269429

Name:
(2S)-2-((S)-2-amino-3-phenylpropanamido)-2-((2S,4R,5R,6R)-6-(2,4-dioxo-3,4-Show More⌵

Mol. Formula:
C20H24N4O8

M.W.:
448.43

Type:
---

AlogP:
-2.31

Polar Surface Area:
196.97

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5267987

Name:
4-(2-((3S,5S)-3,5-dimethyl-2-oxocyclohexylidene)ethyl)piperidine-2,6-dione

Mol. Formula:
C15H21NO3

M.W.:
263.34

Type:
---

AlogP:
1.99

Polar Surface Area:
63.24

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA5271099

Name:
6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-Show More⌵

Mol. Formula:
C37H58O9

M.W.:
646.86

Type:
---

AlogP:
5.45

Polar Surface Area:
160.82

HBA:
9

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA5198791

Name:
Isopropyl(R)-2-((S)-2-(3-benzoylphenyl)propanamido)-3-(1H-imidazol-1-yl)proShow More⌵

Mol. Formula:
C25H27N3O4

M.W.:
433.51

5 activity values

5 unique targets

Type:
---

AlogP:
3.35

Polar Surface Area:
90.29

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA5198699

Name:
Methyl(R)-2-((S)-2-(2-fluoro-(1,1'-biphenyl)-4-yl)-propanamido)-3-(1H-1,2,4Show More⌵

Mol. Formula:
C21H21FN4O3

M.W.:
396.42

5 activity values

5 unique targets

Type:
---

AlogP:
2.55

Polar Surface Area:
86.11

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5198641

Name:
(2R,3S)-3-(1-(4-(difluoromethoxy)phenyl)-1H-1,2,3-triazol-4-yl)-2-(2,4-diflShow More⌵

Mol. Formula:
C21H18F4N6O2

M.W.:
462.41

3 activity values

3 unique targets

Type:
---

AlogP:
3.43

Polar Surface Area:
90.88

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5197998

Name:
N-(3-Cyclohexylpropyl)-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzo[b]thiShow More⌵

Mol. Formula:
C23H30Cl3NS

M.W.:
458.93

1 activity values

1 unique targets

Type:
---

AlogP:
7.97

Polar Surface Area:
12.03

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5197424

Name:
(2R,3S)-2-(2,4-difluorophenyl)-3-(1-(4-(2,2,3,3-tetrafluoropropoxy)phenyl)-Show More⌵

Mol. Formula:
C23H20F6N6O2

M.W.:
526.44

3 activity values

3 unique targets

Type:
---

AlogP:
4.11

Polar Surface Area:
90.88

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5197415

Name:
(2S)-2-(3-Benzoylphenyl)-N-(1-oxo-1-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-Show More⌵

Mol. Formula:
C27H24N4O3

M.W.:
452.51

5 activity values

5 unique targets

Type:
---

AlogP:
3.68

Polar Surface Area:
93.95

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA5197151

Name:
(2R,3S)-2-(2,4-difluorophenyl)-3-(1-(4-(hexyloxy)phenyl)-1H-1,2,3-triazol-4Show More⌵

Mol. Formula:
C26H30F2N6O2

M.W.:
496.56

3 activity values

3 unique targets

Type:
---

AlogP:
4.79

Polar Surface Area:
90.88

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5197095

Name:
Isopropyl(R)-2-((S)-2-(3-benzoylphenyl)propanamido)-3-(1H-1,2,4-triazol-1-yShow More⌵

Mol. Formula:
C24H26N4O4

M.W.:
434.50

16 activity values

8 unique targets

Type:
---

AlogP:
2.75

Polar Surface Area:
103.18

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA5196861

Name:
(2R,3S)-3-(1-(4-chloro-2-fluorophenyl)-1H-1,2,3-triazol-4-yl)-2-(2,5-difluoShow More⌵

Mol. Formula:
C20H16ClF3N6O

M.W.:
448.84

3 activity values

3 unique targets

Type:
---

AlogP:
3.62

Polar Surface Area:
81.65

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.49

DETAILS