Compounds

Type:
Small molecule

AlogP:
0.35

Polar Surface Area:
221.64

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4101760

Name:
4-chloro-N-(1,3-dioxoisoindolin-5-yl)benzenesulfonamide

Mol. Formula:
C14H9ClN2O4S

M.W.:
336.76

Type:
Small molecule

AlogP:
2.02

Polar Surface Area:
92.34

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4101204

Name:
N-(6-Fluoro-1-oxo-2H-isoquinolin-7-yl)-5-[(3R)-3-hydroxy-1-piperidyl]thiophShow More⌵

Mol. Formula:
C18H18FN3O4S2

M.W.:
423.49

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
102.50

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4100363

Name:
5-(5-Ethyl-5-methyl-6-oxo-1,4-dihydropyridin-3-yl)-N-(6-fluoro-1-oxo-2H-isoShow More⌵

Mol. Formula:
C21H20FN3O4S2

M.W.:
461.54

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
108.13

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4100255

Name:
3-(4-cyanophenylsulfonamido)benzamide

Mol. Formula:
C14H11N3O3S

M.W.:
301.33

Type:
Small molecule

AlogP:
1.46

Polar Surface Area:
113.05

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA4099409

Name:
5-[(cis-3-Fluoro-4-hydroxypyrrolidin-1-yl]-N-(6-fluoro-1-oxo-2H-isoquinolinShow More⌵

Mol. Formula:
C17H15F2N3O4S2

M.W.:
427.45

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
102.50

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4092503

Name:
4-Cyano-N-(1-oxo-1,2-dihydroisoquinolin-7-yl)benzenesulfonamide

Mol. Formula:
C16H11N3O3S

M.W.:
325.35

11 activity values

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
102.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4091668

Name:
(R)-5-(3,3-Difluoro-4-hydroxypyrrolidin-1-yl)-N-(6-fluoro-1-oxo-2H-isoquinoShow More⌵

Mol. Formula:
C17H14F3N3O4S2

M.W.:
445.44

13 activity values

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
102.50

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4084757

Name:
4-Cyano-N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)benzenesulfonamide

Mol. Formula:
C16H10FN3O3S

M.W.:
343.34

11 activity values

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
102.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4083899

Name:
5-(5,5-Dimethyl-6-oxo-1,4-dihydropyridin-3-yl)-N-(6-fluoro-1-oxo-2H-isoquinShow More⌵

Mol. Formula:
C20H18FN3O4S2

M.W.:
447.51

11 activity values

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
108.13

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4082237

Name:
4-cyano-N-phenylbenzenesulfonamide

Mol. Formula:
C13H10N2O2S

M.W.:
258.30

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
69.96

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA4081385

Name:
5-[(cis-3-Fluoro-4-hydroxypyrrolidin-1-yl]-N-(6-fluoro-1-oxo-2H-isoquinolinShow More⌵

Mol. Formula:
C17H15F2N3O4S2

M.W.:
427.45

13 activity values

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
102.50

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4079085

Name:
N-(6-Fluoro-1-oxo-2H-isoquinolin-7-yl)-5-[(3S)-3-hydroxy-1-piperidyl]thiophShow More⌵

Mol. Formula:
C18H18FN3O4S2

M.W.:
423.49

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
102.50

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4077027

Name:
N-(2-Amino-4-oxo-3H-quinazolin-6-yl)-4-cyanobenzenesulfonamide

Mol. Formula:
C15H11N5O3S

M.W.:
341.35

Type:
Small molecule

AlogP:
1.18

Polar Surface Area:
141.73

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4076500

Name:
N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-(4-hydroxypiperidin-1-yl)tShow More⌵

Mol. Formula:
C18H18FN3O4S2

M.W.:
423.49

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
102.50

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4075503

Name:
N-(6-Fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(6-oxo-1H-pyridin-3-yl)thiophene-2Show More⌵

Mol. Formula:
C18H12FN3O4S2

M.W.:
417.44

Type:
Small molecule

AlogP:
2.88

Polar Surface Area:
111.89

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4074469

Name:
N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3S)-3-hydroxypyrrolidin-Show More⌵

Mol. Formula:
C17H16FN3O4S2

M.W.:
409.46

Type:
Small molecule

AlogP:
2.10

Polar Surface Area:
102.50

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4070790

Name:
(S)-5-(3,3-Difluoro-4-hydroxypyrrolidin-1-yl)-N-(6-fluoro-1-oxo-2H-isoquinoShow More⌵

Mol. Formula:
C17H14F3N3O4S2

M.W.:
445.44