Compounds

Type:
Small molecule

AlogP:
0.15

Polar Surface Area:
161.50

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2288514

Name:
2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)-N-(2,2,2-trifluoroethShow More⌵

Mol. Formula:
C15H15F3N6O6S

M.W.:
464.38

Type:
Small molecule

AlogP:
0.69

Polar Surface Area:
161.50

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2288513

Name:
2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)-N-(prop-1-en-2-yl)nicShow More⌵

Mol. Formula:
C16H18N6O6S

M.W.:
422.42

Type:
Small molecule

AlogP:
0.66

Polar Surface Area:
161.50

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2288512

Name:
N-allyl-2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)nicotinamide

Mol. Formula:
C16H18N6O6S

M.W.:
422.42

Type:
Small molecule

AlogP:
0.31

Polar Surface Area:
161.50

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2288510

Name:
2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)-N-methyl-N-phenylnicoShow More⌵

Mol. Formula:
C20H20N6O6S

M.W.:
472.48

Type:
Small molecule

AlogP:
1.68

Polar Surface Area:
152.71

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2288509

Name:
methyl 2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)nicotinoyl(methShow More⌵

Mol. Formula:
C16H18N6O8S

M.W.:
454.42

Type:
Small molecule

AlogP:
0.24

Polar Surface Area:
179.01

HBA:
11

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2288507

Name:
2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)-N-methyl-N-(2,2,2-triShow More⌵

Mol. Formula:
C16H17F3N6O6S

M.W.:
478.41

Type:
Small molecule

AlogP:
1.03

Polar Surface Area:
152.71

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2288504

Name:
N-butyl-2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)nicotinamide

Mol. Formula:
C17H22N6O6S

M.W.:
438.47

Type:
Small molecule

AlogP:
0.93

Polar Surface Area:
161.50

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2288500

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-3-(piperidine-1-carbonyl)pyridine-Show More⌵

Mol. Formula:
C18H22N6O6S

M.W.:
450.48

Type:
Small molecule

AlogP:
1.03

Polar Surface Area:
152.71

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2273020

Name:
(Z)-allyl 3-((6-chloropyridin-3-yl)methylamino)-2-cyano-3-(methylthio)acrylShow More⌵

Mol. Formula:
C14H14ClN3O2S

M.W.:
323.81

16 activity values

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
75.01

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA2273019

Name:
(Z)-allyl 3-((6-chloropyridin-3-yl)methylamino)-2-cyano-3-(ethylthio)acrylaShow More⌵

Mol. Formula:
C15H16ClN3O2S

M.W.:
337.83

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
75.01

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA2273018

Name:
(Z)-(tetrahydrofuran-2-yl)methyl 3-((6-chloropyridin-3-yl)methylamino)-2-cyShow More⌵

Mol. Formula:
C16H18ClN3O3S

M.W.:
367.86

16 activity values

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
84.24

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2273017

Name:
(Z)-3-((6-chloropyridin-3-yl)methylamino)-3-(methylthio)-2-(morpholine-4-caShow More⌵

Mol. Formula:
C15H17ClN4O2S

M.W.:
352.85

16 activity values

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
78.25

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2273016

Name:
(Z)-2-methoxy-2-oxoethyl 3-((6-chloropyridin-3-yl)methylamino)-2-cyano-3-(mShow More⌵

Mol. Formula:
C14H14ClN3O4S

M.W.:
355.80

Type:
Small molecule

AlogP:
1.64

Polar Surface Area:
101.31

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2273015

Name:
(Z)-2-ethoxyethyl 2-cyano-3-((6-methoxypyridin-3-yl)methylamino)-3-(methyltShow More⌵

Mol. Formula:
C16H21N3O4S

M.W.:
351.43

Type:
Small molecule

AlogP:
1.86

Polar Surface Area:
93.47

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2273014

Name:
(Z)-2-ethoxyethyl 2-cyano-3-((6-ethoxypyridin-3-yl)methylamino)-3-(methylthShow More⌵

Mol. Formula:
C17H23N3O4S

M.W.:
365.46

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
93.47

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2273013

Name:
(Z)-2-ethoxyethyl 2-cyano-3-(methylthio)-3-((6-propoxypyridin-3-yl)methylamShow More⌵

Mol. Formula:
C18H25N3O4S

M.W.:
379.48

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
93.47

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA2273012

Name:
(Z)-2-methoxyethyl 2-cyano-3-(methylthio)-3-(pyridin-3-ylmethylamino)acrylaShow More⌵

Mol. Formula:
C14H17N3O3S

M.W.:
307.38

Type:
Small molecule

AlogP:
1.46

Polar Surface Area:
84.24

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2273011

Name:
(Z)-2-methoxyethyl 2-cyano-3-((6-methoxypyridin-3-yl)methylamino)-3-(methylShow More⌵

Mol. Formula:
C15H19N3O4S

M.W.:
337.40

Type:
Small molecule

AlogP:
1.47

Polar Surface Area:
93.47

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2273010

Name:
(Z)-2-methoxyethyl 2-cyano-3-((6-ethoxypyridin-3-yl)methylamino)-3-(methyltShow More⌵

Mol. Formula:
C16H21N3O4S

M.W.:
351.43