Compounds

Type:
Unknown

AlogP:
0.92

Polar Surface Area:
197.85

HBA:
12

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4878088

Name:
((1R,2R,3S,4R)-4-(5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-ylamino)-2Show More⌵

Mol. Formula:
C21H24N6O6S

M.W.:
488.53

11 activity values

Type:
Unknown

AlogP:
-0.31

Polar Surface Area:
182.55

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4877684

Name:
((1R,2S,4R)-4-(5-(4-(amino(3-chlorophenyl)methyl)-5-chlorothiophene-2-carboShow More⌵

Mol. Formula:
C22H23Cl2N5O5S2

M.W.:
572.50

Type:
Unknown

AlogP:
2.90

Polar Surface Area:
170.52

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4876899

Name:
((1R,2S,4R)-4-(5-(4-(3-chlorobenzyl)-5-cyanothiophene-2-carbonyl)pyrimidin-Show More⌵

Mol. Formula:
C23H22ClN5O5S2

M.W.:
548.05

Type:
Unknown

AlogP:
2.66

Polar Surface Area:
168.29

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4874906

Name:
((1R,2S,4R)-4-(5-(1-((6-bromopyridin-2-yl)methyl)-1H-pyrazole-3-carbonyl)pyShow More⌵

Mol. Formula:
C20H22BrN7O5S

M.W.:
552.41

Type:
Unknown

AlogP:
0.88

Polar Surface Area:
175.21

HBA:
11

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4873956

Name:
((1R,2S,4R)-4-(5-(5-chloro-4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)tShow More⌵

Mol. Formula:
C24H25Cl2N5O5S2

M.W.:
598.53

Type:
Unknown

AlogP:
3.08

Polar Surface Area:
156.53

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4873487

Name:
((1R,2S,4R)-4-(5-(4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)-5-methylthioShow More⌵

Mol. Formula:
C24H27N5O6S2

M.W.:
545.64

5 activity values

Type:
Unknown

AlogP:
1.91

Polar Surface Area:
166.62

HBA:
11

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4872222

Name:
((1R,2S,4R)-4-(5-(5-chloro-4-(3-chlorobenzyl)thiophene-2-carbonyl)pyrimidinShow More⌵

Mol. Formula:
C22H22Cl2N4O5S2

M.W.:
557.48

Type:
Unknown

AlogP:
3.44

Polar Surface Area:
144.50

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ML792

Name:
((1R,2S,4R)-4-(5-(1-(3-bromobenzyl)-1H-pyrazole-3-carbonyl)pyrimidin-4-ylamShow More⌵

Mol. Formula:
C21H23BrN6O5S

M.W.:
551.42

31 activity values

9 unique targets

Type:
Unknown

AlogP:
1.49

Polar Surface Area:
162.32

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4870143

Name:
((1R,2S,4R)-4-(5-(1-((6-chloropyridin-2-yl)methyl)-1H-pyrazole-3-carbonyl)pShow More⌵

Mol. Formula:
C20H22ClN7O5S

M.W.:
507.96

Type:
Unknown

AlogP:
0.77

Polar Surface Area:
175.21

HBA:
11

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4869956

Name:
((1R,2S,4R)-4-(5-(4-((3-chlorophenyl)(dimethylamino)methyl)thiophene-2-carbShow More⌵

Mol. Formula:
C24H28ClN5O5S2

M.W.:
566.11

Type:
Unknown

AlogP:
2.85

Polar Surface Area:
147.74

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4869340

Name:
((1R,2S,4R)-4-(5-(1-(4-chlorobenzyl)-1H-pyrazole-3-carbonyl)pyrimidin-4-ylaShow More⌵

Mol. Formula:
C21H23ClN6O5S

M.W.:
506.97

Type:
Unknown

AlogP:
1.38

Polar Surface Area:
162.32

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4869144

Name:
((1R,2S,4R)-2-hydroxy-4-(5-(1-(3-(trifluoromethoxy)benzyl)-1H-pyrazole-3-caShow More⌵

Mol. Formula:
C22H23F3N6O6S

M.W.:
556.52

Type:
Unknown

AlogP:
1.62

Polar Surface Area:
171.55

HBA:
11

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4869112

Name:
((1S,2S,4R)-4-(5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-ylamino)-2-hyShow More⌵

Mol. Formula:
C21H24N6O5S

M.W.:
472.53

Type:
Unknown

AlogP:
0.72

Polar Surface Area:
162.32

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4869021

Name:
((1R,2S,4R)-4-(5-(4-((3-chlorophenyl)(methylamino)methyl)thiophene-2-carbonShow More⌵

Mol. Formula:
C23H26ClN5O5S2

M.W.:
552.08

Type:
Unknown

AlogP:
2.50

Polar Surface Area:
156.53

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4867650

Name:
((1R,2S,4R)-4-(5-(5-chloro-4-(6-chloro-1,3-dihydroisobenzofuran-1-yl)thiophShow More⌵

Mol. Formula:
C23H22Cl2N4O6S2

M.W.:
585.49

Type:
Unknown

AlogP:
3.47

Polar Surface Area:
153.73

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4866833

Name:
((1R,2S,4R)-4-(5-(1-(2-chlorobenzyl)-1H-pyrazole-3-carbonyl)pyrimidin-4-ylaShow More⌵

Mol. Formula:
C21H23ClN6O5S

M.W.:
506.97

Type:
Unknown

AlogP:
1.38

Polar Surface Area:
162.32

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4866755

Name:
((1R,2S,4R)-2-hydroxy-4-(5-(1-(3-methylbenzyl)-1H-pyrazole-3-carbonyl)pyrimShow More⌵

Mol. Formula:
C22H26N6O5S

M.W.:
486.55

Type:
Unknown

AlogP:
1.03

Polar Surface Area:
162.32

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4866614

Name:
((1R,2S,4R)-4-(5-(5-(3-bromobenzyl)furan-2-carbonyl)pyrimidin-4-ylamino)-2-Show More⌵

Mol. Formula:
C22H23BrN4O6S

M.W.:
551.42

Type:
Unknown

AlogP:
2.43

Polar Surface Area:
157.64

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4865787

Name:
((1R,2S,4R)-4-(5-(1-(3-ethynylbenzyl)-1H-pyrazole-3-carbonyl)pyrimidin-4-ylShow More⌵

Mol. Formula:
C23H24N6O5S

M.W.:
496.55