Compounds

ALA3353291

Name:
(R)-9b-(4-methoxy-3-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydro-1HShow More⌵

Mol. Formula:
C25H19F3N2O3

M.W.:
452.43

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.23

Polar Surface Area:
49.85

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3353277

Name:
rac-9b-(4-methoxy-3-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydro-1HShow More⌵

Mol. Formula:
C25H19F3N2O3

M.W.:
452.43

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.23

Polar Surface Area:
49.85

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3186979

Name:
SID164186775

Mol. Formula:
C21H22N4O3

M.W.:
378.43

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
88.33

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3186239

Name:
SID164186718

Mol. Formula:
C22H23N3O4

M.W.:
393.44

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
85.53

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ML381

Name:
SID164186823

Mol. Formula:
C21H21N3O4

M.W.:
379.42

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
85.53

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2313377

Name:
3-amino-5-chloro-N-cyclopropyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamShow More⌵

Mol. Formula:
C13H14ClN3OS

M.W.:
295.80

29 activity values

14 unique targets

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
68.01

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA2312346

Name:
3,4-dimethoxyphenethyl 1-methyl-4-phenyl-1,2,5,6-tetrahydropyridine-3-carboShow More⌵

Mol. Formula:
C23H27NO4

M.W.:
381.47

18 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
48.00

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA6445

Name:
cis-7-Phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline

Mol. Formula:
C18H20N2

M.W.:
264.37

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
15.27

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA540195

Name:
cis-4-(2-Methyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinolin-7-yl)Show More⌵

Mol. Formula:
C19H22N2O

M.W.:
294.40

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
26.71

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.88

DETAILS

ALA6455

Name:
cis-4-(2-Methyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinolin-7-yl)Show More⌵

Mol. Formula:
C19H23N3

M.W.:
293.41

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.70

Polar Surface Area:
32.50

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

ALA6747

Name:
cis-2-Ethyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline

Mol. Formula:
C20H24N2

M.W.:
292.43

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.51

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA6603

Name:
cis-Ethyl-(4-phenyl-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-amine

Mol. Formula:
C18H22N2

M.W.:
266.39

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
24.06

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA414182

Name:
cis-Dimethyl-(4-phenyl-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-amine

Mol. Formula:
C18H22N2

M.W.:
266.39

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
15.27

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA6482

Name:
cis-2-Butyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline

Mol. Formula:
C22H28N2

M.W.:
320.48

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.29

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA6528

Name:
cis-Dimethyl-(2-methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-Show More⌵

Mol. Formula:
C19H24N2

M.W.:
280.42

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA6649

Name:
cis-Methyl-(4-phenyl-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-amine

Mol. Formula:
C17H20N2

M.W.:
252.36

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
24.06

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.88

DETAILS

ALA6638

Name:
cis-2-Hexyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline

Mol. Formula:
C24H32N2

M.W.:
348.53

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.07

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA266039

Name:
cis-2-Phenethyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoShow More⌵

Mol. Formula:
C26H28N2

M.W.:
368.52

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.73

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA404992

Name:
cis-7-Phenyl-2-propyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinolinShow More⌵

Mol. Formula:
C21H26N2

M.W.:
306.45

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.90

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA6627

Name:
cis-2-Methyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinolinShow More⌵

Mol. Formula:
C19H22N2

M.W.:
278.40

8 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS