Compounds

ALA3086867

Name:
(S)-2-(9-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)nonanaShow More⌵

Mol. Formula:
C20H29N5O6

M.W.:
435.48

17 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.54

Polar Surface Area:
191.26

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3086866

Name:
(S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)octanaShow More⌵

Mol. Formula:
C19H27N5O6

M.W.:
421.45

17 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.15

Polar Surface Area:
191.26

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3086865

Name:
(S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)heptanShow More⌵

Mol. Formula:
C18H25N5O6

M.W.:
407.43

17 activity values

9 unique targets

Type:
Small molecule

AlogP:
0.76

Polar Surface Area:
191.26

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA451819

Name:
(2S)-2-(4-(5-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-oxopentan-2-ylShow More⌵

Mol. Formula:
C21H25N5O7

M.W.:
459.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.29

Polar Surface Area:
218.56

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA451818

Name:
(2S)-2-(4-(6-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1,1,1-trifluoro-Show More⌵

Mol. Formula:
C22H24F3N5O7

M.W.:
527.46

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.22

Polar Surface Area:
218.56

HBA:
8

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA453348

Name:
(S)-2-(4-((S)-4-(2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-hydroxybutyShow More⌵

Mol. Formula:
C20H25N5O7

M.W.:
447.45

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.04

Polar Surface Area:
221.72

HBA:
8

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA453090

Name:
(S)-2-(4-((R)-4-(2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylthioShow More⌵

Mol. Formula:
C21H27N5O6S

M.W.:
477.54

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.41

Polar Surface Area:
201.49

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA453089

Name:
(S)-2-(4-((R)-4-(2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-hydroxybutyShow More⌵

Mol. Formula:
C20H25N5O7

M.W.:
447.45

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.04

Polar Surface Area:
221.72

HBA:
8

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA452322

Name:
(S)-2-(4-((S)-4-(2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylthioShow More⌵

Mol. Formula:
C21H27N5O6S

M.W.:
477.54

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.41

Polar Surface Area:
201.49

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA452837

Name:
(S)-2-(4-(2-(3-(2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl)propyl)-1,3-ditShow More⌵

Mol. Formula:
C23H29N5O6S2

M.W.:
535.65

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.03

Polar Surface Area:
201.49

HBA:
9

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA508910

Name:
(S)-2-(4-((S)-4-(2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-methoxybutyShow More⌵

Mol. Formula:
C21H27N5O7

M.W.:
461.48

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.69

Polar Surface Area:
210.72

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA452324

Name:
(S)-2-(4-((R)-4-(2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-methoxybutyShow More⌵

Mol. Formula:
C21H27N5O7

M.W.:
461.48

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.69

Polar Surface Area:
210.72

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA257691

Name:
(2S)-2-(4-(1-(benzo[d]oxazol-2-yl)-5-(2,4-diamino-6-oxo-1,6-dihydropyrimidiShow More⌵

Mol. Formula:
C28H28N6O8

M.W.:
576.57

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
244.59

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA272112

Name:
(2S)-2-(4-(1-(benzo[d]oxazol-2-yl)-5-(2,4-diamino-6-oxo-1,6-dihydropyrimidiShow More⌵

Mol. Formula:
C28H30N6O8

M.W.:
578.58

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
247.75

HBA:
10

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA381706

Name:
N-((1H-tetrazol-5-yl)methyl)-4-(6-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5Show More⌵

Mol. Formula:
C19H20F3N9O3

M.W.:
479.42

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.03

Polar Surface Area:
198.68

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA157775

Name:
2-(4-{[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-yl)-formyl-aminoShow More⌵

Mol. Formula:
C21H20N6O7

M.W.:
468.43

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
0.52

Polar Surface Area:
208.93

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA156308

Name:
2-(4-{[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[2,3-d]pyrimidin-6-yl)-meShow More⌵

Mol. Formula:
C21H26N6O6

M.W.:
458.48

9 activity values

8 unique targets

Type:
Small molecule

AlogP:
0.28

Polar Surface Area:
191.00

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA157230

Name:
2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[2,3-d]pyrimidin-6-ylaminoShow More⌵

Mol. Formula:
C20H24N6O6

M.W.:
444.45

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
-0.06

Polar Surface Area:
199.79

HBA:
9

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA156551

Name:
2-(4-{[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-yl)-methyl-aminoShow More⌵

Mol. Formula:
C21H22N6O6

M.W.:
454.44

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
191.86

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA157857

Name:
2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-ylamino)-methyl]-Show More⌵

Mol. Formula:
C20H20N6O6

M.W.:
440.42

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
0.97

Polar Surface Area:
200.65

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.28

DETAILS