Compounds

ALA1800440

Name:
4-((2-(aminomethyl)-3-chlorobenzo[b]thiophen-6-yl)ethynyl)-N,N-dimethyl-2,3Show More⌵

Mol. Formula:
C22H21ClN2S

M.W.:
380.94

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1800439

Name:
1-(3-((2-(aminomethyl)-3-chlorobenzo[b]thiophen-6-yl)ethynyl)phenyl)-N,N-diShow More⌵

Mol. Formula:
C21H21ClN2S

M.W.:
368.93

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1800438

Name:
(3-chloro-6-((5-(pyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl)ethynylShow More⌵

Mol. Formula:
C25H25ClN2S

M.W.:
421.01

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.89

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1800437

Name:
5-((2-(aminomethyl)-3-chlorobenzo[b]thiophen-6-yl)ethynyl)-N,N-diethyl-3,4-Show More⌵

Mol. Formula:
C24H26ClN3S

M.W.:
424.01

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.42

Polar Surface Area:
32.50

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA1800436

Name:
5-((2-(aminomethyl)-3-chlorobenzo[b]thiophen-6-yl)ethynyl)-N,N-dimethyl-1,2Show More⌵

Mol. Formula:
C23H23ClN2S

M.W.:
394.97

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.35

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA1800079

Name:
(6-((2-benzyl-1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl)-3-chlorobenzo[b]tShow More⌵

Mol. Formula:
C27H23ClN2S

M.W.:
443.02

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.97

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA1800435

Name:
(3-chloro-6-((2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)eShow More⌵

Mol. Formula:
C22H18ClF3N2S

M.W.:
434.91

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.33

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA1800434

Name:
(3-chloro-6-((2-(2,2-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)ethyShow More⌵

Mol. Formula:
C22H19ClF2N2S

M.W.:
416.92

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1800433

Name:
(3-chloro-6-((2-isopropyl-1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl)benzo[Show More⌵

Mol. Formula:
C23H23ClN2S

M.W.:
394.97

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.18

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1800432

Name:
(3-chloro-6-((2-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl)benzo[b]thShow More⌵

Mol. Formula:
C22H21ClN2S

M.W.:
380.94

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.79

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1800431

Name:
(3-chloro-6-((2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl)benzo[b]tShow More⌵

Mol. Formula:
C21H19ClN2S

M.W.:
366.92

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1800430

Name:
(3-chloro-6-((1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl)benzo[b]thiophen-2Show More⌵

Mol. Formula:
C20H17ClN2S

M.W.:
352.89

10 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
38.05

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1800429

Name:
tert-butyl 7-((2-(aminomethyl)-3-chlorobenzo[b]thiophen-6-yl)ethynyl)-3,4-dShow More⌵

Mol. Formula:
C25H25ClN2O2S

M.W.:
453.01

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.71

Polar Surface Area:
55.56

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1800428

Name:
(3-chloro-6-((1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl)benzoShow More⌵

Mol. Formula:
C22H21ClN2S

M.W.:
380.94

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1800427

Name:
(3-chloro-6-(phenylethynyl)benzo[b]thiophen-2-yl)methanamine

Mol. Formula:
C17H12ClNS

M.W.:
297.81

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.41

Polar Surface Area:
26.02

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1800334

Name:
3-chloro-6-(phenylethynyl)benzo[b]thiophene-2-carboximidamide

Mol. Formula:
C17H11ClN2S

M.W.:
310.81

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
49.87

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA1800333

Name:
(6-(phenylethynyl)naphthalen-2-yl)methanamine

Mol. Formula:
C19H15N

M.W.:
257.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
26.02

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1800332

Name:
6-(phenylethynyl)-2-naphthimidamide

Mol. Formula:
C19H14N2

M.W.:
270.33

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
49.87

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA1800331

Name:
6-((1-isopropyl-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl)-2-naphShow More⌵

Mol. Formula:
C26H27N3

M.W.:
381.52

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
53.11

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1770754

Name:
N-(4-chlorophenethyl)-4-(methylamino)-2-propylquinoline-6-carboxamide

Mol. Formula:
C22H24ClN3O

M.W.:
381.91

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.85

Polar Surface Area:
54.02

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS