Compounds

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
65.07

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA229468

Name:
3-ethoxycarbonyl-4-(2-methoxyphenyl)-4H-pyridine-1
Show More⌵

Mol. Formula:
C22H21NO5

M.W.:
379.41

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
65.07

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA229415

Name:
3-ethoxycarbonyl-4-(4-methylphenyl)-4H-pyridine-1-
Show More⌵

Mol. Formula:
C22H21NO4

M.W.:
363.41

Type:
Small molecule

AlogP:
4.55

Polar Surface Area:
55.84

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA229414

Name:
3-acetyl-4-(4-methoxyphenyl)-4H-pyridine-1-carboxy
Show More⌵

Mol. Formula:
C21H19NO4

M.W.:
349.39

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
55.84

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA390507

Name:
3-acetyl-4-(2-methoxyphenyl)-4H-pyridine-1-carboxy
Show More⌵

Mol. Formula:
C21H19NO4

M.W.:
349.39

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
55.84

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA229413

Name:
3-acetyl-4-(4-methylphenyl)-4H-pyridine-1-carboxyl
Show More⌵

Mol. Formula:
C21H19NO3

M.W.:
333.39

Type:
Small molecule

AlogP:
4.58

Polar Surface Area:
46.61

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA348567

Name:
3-Cyclohexylmethyl-2-(4-dimethylamino-phenyl)-3H-q
Show More⌵

Mol. Formula:
C23H27N3O

M.W.:
361.49

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
38.13

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA357064

Name:
3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y
Show More⌵

Mol. Formula:
C27H27N3O3

M.W.:
441.53

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
56.59

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA152157

Name:
8-Chloro-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoqui
Show More⌵

Mol. Formula:
C29H31ClN4O3

M.W.:
519.05

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
59.83

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA154004

Name:
2-(4-Dimethylamino-phenyl)-3-(2-pyridin-4-yl-ethyl
Show More⌵

Mol. Formula:
C23H22N4O

M.W.:
370.46

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
51.02

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA153452

Name:
3-Benzyl-2-(4-dimethylamino-phenyl)-3H-quinazolin-
Show More⌵

Mol. Formula:
C23H21N3O

M.W.:
355.44

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
38.13

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA357996

Name:
3-[2-(4-Benzyl-piperazin-1-yl)-ethyl]-2-(4-dimethy
Show More⌵

Mol. Formula:
C29H33N5O

M.W.:
467.62

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
44.61

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA152046

Name:
2-(4-Dimethylamino-phenyl)-3-hexyl-3H-quinazolin-4
Show More⌵

Mol. Formula:
C22H27N3O

M.W.:
349.48

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
38.13

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA347672

Name:
3-[2-(3,4-Dihydro-1H-isoquinolin-2-yl)-ethyl]-2-(4
Show More⌵

Mol. Formula:
C27H28N4O

M.W.:
424.55

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
41.37

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA433715

Name:
3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y
Show More⌵

Mol. Formula:
C29H32N4O3

M.W.:
484.60

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
59.83

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA356477

Name:
2-(4-Dimethylamino-phenyl)-3-{2-[4-(3,4,5-trimetho
Show More⌵

Mol. Formula:
C32H37N5O5

M.W.:
571.68

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
89.37

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA152590

Name:
3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y
Show More⌵

Mol. Formula:
C30H33N3O3

M.W.:
483.61

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
56.59

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA154596

Name:
3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y
Show More⌵

Mol. Formula:
C30H34N4O3

M.W.:
498.63

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
59.83

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA152651

Name:
3-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-y
Show More⌵

Cas Number:
446293-88-5

Mol. Formula:
C30H34N4O4

M.W.:
514.63

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
69.06

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA157318

Name:
2-Benzo[1,3]dioxol-5-yl-3-[2-(6,7-dimethoxy-3,4-di
Show More⌵

Mol. Formula:
C28H27N3O5

M.W.:
485.54