Compounds

Type:
Unknown

AlogP:
4.79

Polar Surface Area:
72.52

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4546917

Name:
3-((5-2-(1H-Imidazol-4-yl)ethyl-4-benzyl-4H-1,2,4-triazol-3-yl)methyl)-1H-iShow More⌵

Mol. Formula:
C23H22N6

M.W.:
382.47

Type:
Unknown

AlogP:
3.91

Polar Surface Area:
75.18

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4534401

Name:
3-(2-(5-(2-(1H-Imidazol-4-yl)ethyl)-4-benzyl-4H-1,2,4-triazol-3-yl)ethyl)-1Show More⌵

Mol. Formula:
C24H24N6

M.W.:
396.50

Type:
Unknown

AlogP:
4.10

Polar Surface Area:
75.18

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4518392

Name:
3-(2-(3-(3,4-Dichlorobenzyl)-5-(piperidin-4-yl)-4H-1,2,4-triazol-4-yl)ethylShow More⌵

Mol. Formula:
C24H25Cl2N5

M.W.:
454.41

Type:
Unknown

AlogP:
5.37

Polar Surface Area:
58.53

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4468233

Name:
3-(5-((1H-Indol-3-yl)methyl)-4-benzyl-4H-1,2,4-triazol-3-yl)propan-1-amine

Mol. Formula:
C21H23N5

M.W.:
345.45

Type:
Unknown

AlogP:
3.29

Polar Surface Area:
72.52

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

J-2156

Name:
(S)-4-amino-N-((S)-1-amino-1-oxo-3-phenylpropan-2-yl)-2-(4-methylnaphthalenShow More⌵

Mol. Formula:
C24H28N4O4S

M.W.:
468.58

Type:
Unknown

AlogP:
1.36

Polar Surface Area:
144.38

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4446777

Name:
3-((4-(3,4-Dichlorobenzyl)-5-(piperidin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)Show More⌵

Mol. Formula:
C23H23Cl2N5

M.W.:
440.38

Type:
Unknown

AlogP:
5.17

Polar Surface Area:
58.53

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4434803

Name:
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propShow More⌵

Mol. Formula:
C52H70N10O11

M.W.:
1011.19

3 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4299281

Name:
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34R,37R)-37-[[2-[[(2S)-2-[[(2S)-6-amShow More⌵

Mol. Formula:
C130H204N40O40S3

M.W.:
3063.50

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3782021

Name:
(2R,5'S,5''R,5'''R)-5'-(3-Amino-propyl)-4,5'',5'''-tribenzyl-2-isobutyl-5''Show More⌵

Mol. Formula:
C49H57N5O4

M.W.:
780.03

Type:
Small molecule

AlogP:
6.12

Polar Surface Area:
142.42

HBA:
9

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3781875

Name:
5-(2-(2-(1H-indol-3-yl)ethoxy)phenoxy)pentan-1-amine

Mol. Formula:
C21H26N2O2

M.W.:
338.45

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
60.27

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3780791

Name:
8-(3-Aminopropyl)-6-chloro-2-(2-(1-naphthyl)ethyl)chromone dihydrochloride

Mol. Formula:
C24H24Cl3NO2

M.W.:
464.82

Type:
Small molecule

AlogP:
5.28

Polar Surface Area:
56.23

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3780496

Name:
rac-8-(3-Aminopropyl)-6-chloro-2-(2-(1-naphthyl)ethyl)chroman-4-one

Mol. Formula:
C24H24ClNO2

M.W.:
393.91

Type:
Small molecule

AlogP:
5.35

Polar Surface Area:
52.32

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3647687

Name:
US8952128, 10

Mol. Formula:
C78H101FN16O11S

M.W.:
1489.83

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3589942

Name:
5-((2R,3R,4R,5S)-3,4,5-Tris(benzyloxy)-1-(naphthalen-2-ylmethyl)piperidin-2Show More⌵

Mol. Formula:
C42H48N2O3

M.W.:
628.86

Type:
Small molecule

AlogP:
8.30

Polar Surface Area:
56.95

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3589941

Name:
(2R,3R,4R,5S)-2-(5-Aminopentyl)-1-(naphthalen-2-ylmethyl)-piperidine-3,4,5-Show More⌵

Mol. Formula:
C27H36N2O6

M.W.:
484.59

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
108.16

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3589940

Name:
(2R,3R,4R,5S)-2-(5-Aminopentyl)-1-(naphthalen-2-ylmethyl)-piperidine-3,4,5-Show More⌵

Mol. Formula:
C21H30N2O3

M.W.:
358.48

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
89.95

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3589939

Name:
(2R,3R,4R,5S)-1-(2-(1H-indol-3-yl)ethyl)-2-((5-aminopentyloxy)methyl)piperiShow More⌵

Mol. Formula:
C21H33N3O4

M.W.:
391.51

4 activity values