Compounds

ALA5271021

Name:
(1R,2R,3S,4R,5S)-4-(2-chloro-6-((dicyclopropylmethyl)amino)-9H-purin-9-yl)-Show More⌵

Mol. Formula:
C20H25ClN6O3

M.W.:
432.91

Type:
---

AlogP:
1.11

Polar Surface Area:
125.19

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5270670

Name:
4-(((2R,6R)-6-(2-hydroxyphenyl)piperidin-2-yl)methyl)-2,5-dimethoxybenzonitShow More⌵

Mol. Formula:
C21H24N2O3

M.W.:
352.43

Type:
---

AlogP:
3.71

Polar Surface Area:
74.51

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA5267849

Name:
3-(2-(4-(4-fluorobenzoyl)piperidin-1-yl)ethyl)-2-methyl-5,6,7,8-tetrahydroqShow More⌵

Mol. Formula:
C23H28FN3O2

M.W.:
397.49

Type:
---

AlogP:
3.16

Polar Surface Area:
55.20

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA5278577

Name:
4-((6-(2-hydroxyphenyl)piperidin-2-yl)methyl)-2,5-dimethoxybenzonitrile

Mol. Formula:
C21H24N2O3

M.W.:
352.43

Type:
---

AlogP:
3.71

Polar Surface Area:
74.51

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA5286886

Name:
(1S,2R,3S,4R,5S)-4-(2-chloro-6-((dicyclopropylmethyl)amino)-9H-purin-9-yl)-Show More⌵

Mol. Formula:
C19H24ClN5O3

M.W.:
405.89

Type:
---

AlogP:
1.36

Polar Surface Area:
116.32

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5285347

Name:
4-(((2S,6S)-6-(2-hydroxyphenyl)piperidin-2-yl)methyl)-2,5-dimethoxybenzonitShow More⌵

Mol. Formula:
C21H24N2O3

M.W.:
352.43

Type:
---

AlogP:
3.71

Polar Surface Area:
74.51

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA5290270

Name:
3-(2-(4-(4-fluorobenzoyl)piperidin-1-yl)ethyl)-5,6,7,8-tetrahydroquinazolinShow More⌵

Mol. Formula:
C22H26FN3O2

M.W.:
383.47

Type:
---

AlogP:
2.86

Polar Surface Area:
55.20

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5288004

Name:
ethyl (1R,2R,3S,4R,5S)-4-(2-chloro-6-((dicyclopropylmethyl)amino)-9H-purin-Show More⌵

Mol. Formula:
C21H26ClN5O4

M.W.:
447.92

Type:
---

AlogP:
1.93

Polar Surface Area:
122.39

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA5209080

Name:
6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole hydrShow More⌵

Mol. Formula:
C18H18Cl2N2O

M.W.:
349.26

7 activity values

3 unique targets

Type:
---

AlogP:
4.07

Polar Surface Area:
37.05

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5208963

Name:
6-fluoro-1-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]inShow More⌵

Mol. Formula:
C16H20ClFN2O

M.W.:
310.80

7 activity values

3 unique targets

Type:
---

AlogP:
2.92

Polar Surface Area:
37.05

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

ALA5208882

Name:
(S)-2-(Cyclohexyloxy)-1,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H,dibShow More⌵

Mol. Formula:
C26H33NO4

M.W.:
423.55

6 activity values

5 unique targets

Type:
---

AlogP:
5.18

Polar Surface Area:
40.16

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5208864

Name:
6-chloro-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole Show More⌵

Mol. Formula:
C19H20Cl2N2O2

M.W.:
379.29

10 activity values

4 unique targets

Type:
---

AlogP:
4.07

Polar Surface Area:
46.28

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5208635

Name:
6-chloro-1-(3-fluoropyridin-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indoleShow More⌵

Mol. Formula:
C16H14Cl3N3

M.W.:
354.67

7 activity values

3 unique targets

Type:
---

AlogP:
4.10

Polar Surface Area:
40.71

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA5208211

Name:
3-(4-isobutylbenzyl)-1-((5-fluoropyridin-2-yl)nethyl)-1-(1-methylpiperidin-Show More⌵

Mol. Formula:
C24H33FN4O

M.W.:
412.55

2 activity values

1 unique targets

Type:
---

AlogP:
4.23

Polar Surface Area:
48.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA5208129

Name:
4-chloro-2-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol hShow More⌵

Mol. Formula:
C17H15Cl3N2O

M.W.:
369.68

7 activity values

3 unique targets

Type:
---

AlogP:
4.42

Polar Surface Area:
48.05

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5208046

Name:
(+/-)-N-(4-Bromo-2,5-dimethoxyphenethyl)-2,3-dihydrobenzofuran-3-amine

Mol. Formula:
C18H20BrNO3

M.W.:
378.27

4 activity values

1 unique targets

Type:
---

AlogP:
3.73

Polar Surface Area:
39.72

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5208018

Name:
1-(5-fluoro-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol Show More⌵

Mol. Formula:
C17H16ClFN2O2

M.W.:
334.78

7 activity values

3 unique targets

Type:
---

AlogP:
2.95

Polar Surface Area:
68.28

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA5207633

Name:
6-fluoro-1-(p-tolyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole hydrochloridShow More⌵

Mol. Formula:
C18H18ClFN2

M.W.:
316.81

7 activity values

3 unique targets

Type:
---

AlogP:
3.85

Polar Surface Area:
27.82

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA5207529

Name:
6-chloro-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indoShow More⌵

Mol. Formula:
C20H22Cl2N2O3

M.W.:
409.31

55 activity values

46 unique targets

Type:
---

AlogP:
4.08

Polar Surface Area:
55.51

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA5207179

Name:
1-benzyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol hydrochloride

Mol. Formula:
C18H19ClN2O

M.W.:
314.82

7 activity values

3 unique targets

Type:
---

AlogP:
3.30

Polar Surface Area:
48.05

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS