Compounds

Aminoacyl tRNA synthetase-IN-1

Name:
(1S,2S)-1-[5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxShow More⌵

Mol. Formula:
C16H25N7O7S

M.W.:
459.49

29 activity values

11 unique targets

Type:
Small molecule

AlogP:
-2.22

Polar Surface Area:
217.80

HBA:
13

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA1161582

Name:
(S)-1-[2-(4-Hydroxy-3-methoxy-benzoylamino)-ethoxycarbonyl]-2-methyl-butyl-Show More⌵

Mol. Formula:
C16H24N2O5

M.W.:
324.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
110.88

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1161581

Name:
(1S,2S)-1-{[(2R,3S,4R,5S)-5-(6-Amino-purin-9-ylmethyl)-3,4-dihydroxy-tetrahShow More⌵

Mol. Formula:
C17H27N7O5

M.W.:
409.45

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-1.51

Polar Surface Area:
185.87

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA1161580

Name:
(S)-1-{2-[2-(3-Hydroxy-4-methoxy-phenyl)-acetylamino]-ethoxycarbonyl}-2-metShow More⌵

Mol. Formula:
C17H26N2O5

M.W.:
338.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.98

Polar Surface Area:
110.88

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA1161577

Name:
(1S,2S)-1-{(2R,3S,4R,5S)-3,4-Dihydroxy-5-[2-(5-phenyl-tetrazol-2-yl)-ethyl]Show More⌵

Mol. Formula:
C20H29N5O5

M.W.:
419.48

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.14

Polar Surface Area:
145.61

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1161574

Name:
(1S,2S)-1-[(2R,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-fuShow More⌵

Mol. Formula:
C16H24N6O5

M.W.:
380.41

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.06

Polar Surface Area:
171.63

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA1161572

Name:
(S)-1-(2-{Hydroxy-[2-(3-hydroxy-4-methoxy-phenyl)-acetyl]-amino}-ethoxycarbShow More⌵

Mol. Formula:
C17H26N2O6

M.W.:
354.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.08

Polar Surface Area:
122.32

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA1161570

Name:
(S)-1-{2-[Hydroxy-(3-hydroxy-4-methoxy-benzoyl)-amino]-ethoxycarbonyl}-2-meShow More⌵

Mol. Formula:
C16H24N2O6

M.W.:
340.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.15

Polar Surface Area:
122.32

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA1161569

Name:
(S)-1-[2-(3-Hydroxy-4-methoxy-benzoylamino)-ethoxycarbonyl]-2-methyl-butyl-Show More⌵

Mol. Formula:
C16H24N2O5

M.W.:
324.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
110.88

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1161568

Name:
(S)-1-{2-[Hydroxy-(4-hydroxy-3-methoxy-benzoyl)-amino]-ethoxycarbonyl}-2-meShow More⌵

Mol. Formula:
C16H24N2O6

M.W.:
340.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.15

Polar Surface Area:
122.32

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA1161562

Name:
(S)-1-[3-(4-Hydroxy-3-methoxy-phenyl)-4,5-dihydro-isoxazol-5-ylmethoxycarboShow More⌵

Mol. Formula:
C17H24N2O5

M.W.:
336.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
103.37

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1161561

Name:
(1S,2S)-1-[(2R,3S,4R,5S)-5-(6-Amino-purin-9-ylmethyl)-3,4-dihydroxy-tetrahyShow More⌵

Mol. Formula:
C17H26N6O5

M.W.:
394.43

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-1.19

Polar Surface Area:
171.63

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1161560

Name:
(S)-1-[(R)-2-(4-Hydroxy-3-methoxy-phenyl)-4,5-dihydro-oxazol-4-ylmethoxycarShow More⌵

Mol. Formula:
C17H24N2O5

M.W.:
336.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.46

Polar Surface Area:
103.37

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1161557

Name:
(S)-1-{2-[2-(4-Hydroxy-3-methoxy-phenyl)-acetylamino]-ethoxycarbonyl}-2-metShow More⌵

Mol. Formula:
C17H26N2O5

M.W.:
338.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.98

Polar Surface Area:
110.88

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA1161555

Name:
(S)-1-[3-(3-Hydroxy-4-methoxy-phenyl)-4,5-dihydro-isoxazol-5-ylmethoxycarboShow More⌵

Mol. Formula:
C17H24N2O5

M.W.:
336.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
103.37

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1161551

Name:
(S)-1-(2-{Hydroxy-[2-(4-hydroxy-3-methoxy-phenyl)-acetyl]-amino}-ethoxycarbShow More⌵

Mol. Formula:
C17H26N2O6

M.W.:
354.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.08

Polar Surface Area:
122.32

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA1161549

Name:
(S)-1-[(S)-2-(4-Hydroxy-3-methoxy-phenyl)-4,5-dihydro-oxazol-4-ylmethoxycarShow More⌵

Mol. Formula:
C17H24N2O5

M.W.:
336.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.46

Polar Surface Area:
103.37

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1161548

Name:
(1S,2S)-1-({(2R,3S,4R,5S)-5-[2-(6-Benzylamino-purin-9-yl)-ethyl]-3,4-dihydrShow More⌵

Mol. Formula:
C25H35N7O5

M.W.:
513.60

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.91

Polar Surface Area:
171.88

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA1161545

Name:
(1S,2S)-1-{(2R,3S,4R,5S)-5-[2-(6-Benzylamino-purin-9-yl)-ethyl]-3,4-dihydroShow More⌵

Mol. Formula:
C25H34N6O5

M.W.:
498.58

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
157.64

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA1161544

Name:
(1S,2S)-1-({(2R,3S,4R,5S)-3,4-Dihydroxy-5-[2-(5-phenyl-tetrazol-2-yl)-ethylShow More⌵

Mol. Formula:
C20H30N6O5

M.W.:
434.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.19

Polar Surface Area:
159.85

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS