Compounds

2 unique targets

Type:
Small molecule

AlogP:
1.28

Polar Surface Area:
329.39

HBA:
9

HBD:
13

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA4078974

Name:
(S)-2-((S)-3-(1H-indol-3-yl)-2-(2-(thiophen-2-yl)acetamido)propanamido)-3-(Show More⌵

Mol. Formula:
C28H26N4O4S

M.W.:
514.61

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
127.08

HBA:
4

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4072413

Name:
(S)-2-((S)-2-((S)-1-((S)-2-((S)-2-((S)-3-(1H-indol-3-yl)-2-(2-(thiophen-2-yShow More⌵

Mol. Formula:
C49H64N16O8S

M.W.:
1037.22

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3425599

Name:
(S)-2-((S)-3-(1H-indol-3-yl)-2-(2-(thiophen-2-yl)acetamido)propanamido)-3-pShow More⌵

Mol. Formula:
C26H25N3O4S

M.W.:
475.57

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
111.29

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3425598

Name:
(S)-2-((S)-1-((S)-2-((S)-2-((S)-3-(1H-indol-3-yl)-2-(2-(thiophen-2-yl)acetaShow More⌵

Mol. Formula:
C43H56N12O7S

M.W.:
885.06

Type:
Small molecule

AlogP:
0.80

Polar Surface Area:
313.60

HBA:
9

HBD:
12

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3425597

Name:
(S)-2-((S)-4-methyl-2-(3-phenylpropanamido)pentanamido)-3-phenylpropanoic aShow More⌵

Mol. Formula:
C24H30N2O4

M.W.:
410.51

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
95.50

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3425596

Name:
(S)-2-((S)-1-((6S,9S,12S)-1-amino-9-benzyl-1-imino-12-isobutyl-8,11,14-trioShow More⌵

Mol. Formula:
C41H61N11O7

M.W.:
820.01

Type:
Small molecule

AlogP:
0.45

Polar Surface Area:
297.81

HBA:
8

HBD:
11

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA3425595

Name:
(S)-2-((S)-3-(1H-indol-3-yl)-2-(2-(thiophen-2-yl)acetamido)propanamido)-3-(Show More⌵

Mol. Formula:
C26H24FN3O4S

M.W.:
493.56

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
111.29

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3425594

Name:
(S)-2-((S)-1-((6S,9S,12S)-12-((1H-indol-3-yl)methyl)-1-amino-9-(4-fluorobenShow More⌵

Mol. Formula:
C43H55FN12O7S

M.W.:
903.05

Type:
Small molecule

AlogP:
0.94

Polar Surface Area:
313.60

HBA:
9

HBD:
12

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3425590

Name:
(S)-2-((S)-2-((S)-1-((6S,9S,12S)-12-((1H-indol-3-yl)methyl)-1-amino-9-benzyShow More⌵

Mol. Formula:
C47H63N15O8S

M.W.:
998.18

7 activity values

Type:
Small molecule

AlogP:
-1.44

Polar Surface Area:
391.58

HBA:
11

HBD:
14

#RO5 Violations:
3

#Rotatable Bonds:
27

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA3400964

Name:
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(3R)-3-aminopiperidin-1-yl]-3-(2-Show More⌵

Mol. Formula:
C29H28Cl2FN5O6

M.W.:
632.48

18 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
138.73

HBA:
11

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3400963

Name:
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(3R)-3-aminopiperidin-1-yl]-3-(2-Show More⌵

Mol. Formula:
C29H29Cl2N5O6

M.W.:
614.49

23 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
138.73

HBA:
11

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3400962

Name:
2-[(2R,6S)-2,6-Dimethylmorpholin-4-yl]ethyl 2-[(3R)-3-aminopiperidin-1-yl]-Show More⌵

Mol. Formula:
C32H40Cl2N6O4

M.W.:
643.62

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
107.85

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3400961

Name:
3-(Morpholin-4-yl)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-(2-chlorobenzyl)-Show More⌵

Mol. Formula:
C31H38Cl2N6O4

M.W.:
629.59

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
107.85

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3400960

Name:
2-(Morpholin-4-yl)ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-(2-chlorobenzyl)-5Show More⌵

Mol. Formula:
C30H36Cl2N6O4

M.W.:
615.56

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
107.85

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3400959

Name:
3-(Dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-(2-chlorobenzyl)-5Show More⌵

Mol. Formula:
C29H36Cl2N6O3

M.W.:
587.55

Type:
Small molecule

AlogP:
3.63

Polar Surface Area:
98.62

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3400958

Name:
2-(Dimethylamino)ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-(2-chlorobenzyl)-5-Show More⌵

Mol. Formula:
C28H34Cl2N6O3

M.W.:
573.53

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
98.62

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3400957

Name:
[(2,2-Dimethylpropanoyl)oxy]methyl 2-[(3R)-3-aminopiperidin-1-yl]-3-(2-chloShow More⌵

Mol. Formula:
C30H35Cl2N5O5

M.W.:
616.55

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
121.68

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

2-Aminocyclohepta-2，4，6-trienone

Name:
2-aminotropone

Mol. Formula:
C7H7NO

M.W.:
121.14

Type:
Small molecule

AlogP:
0.63

Polar Surface Area:
43.09

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

2-Benzylpyridine

Name:
2-Benzyl pyridine

Mol. Formula:
C12H11N

M.W.:
169.23

8 activity values