Compounds

ALA5197181

Name:
N-(((2S,5S,6S)-5,6-bis(benzyloxy)hexahydrofuro[3,2-b]furan-2-yl)methyl)-4-(Show More⌵

Mol. Formula:
C27H30N2O6S

M.W.:
510.61

1 activity values

1 unique targets

Type:
---

AlogP:
3.78

Polar Surface Area:
104.27

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5171806

Name:
methyl (S)-4-(4-((((R)-2-amino-3-mercaptopropyl)amino)methyl)-[1,1'-biphenyShow More⌵

Mol. Formula:
C24H32N2O3S2

M.W.:
460.67

1 activity values

1 unique targets

Type:
---

AlogP:
3.82

Polar Surface Area:
81.42

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4550896

Name:
N-(quinolin-2-yl)furan-2-carboxamide

Mol. Formula:
C14H10N2O2

M.W.:
238.25

8 activity values

6 unique targets

Type:
Unknown

AlogP:
3.08

Polar Surface Area:
55.13

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

RAS inhibitor Abd-7

Name:
6-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-N-(4-((dimethylamino)methyl)phenyl)Show More⌵

Mol. Formula:
C23H25N3O3

M.W.:
391.47

6 activity values

4 unique targets

Type:
Unknown

AlogP:
4.33

Polar Surface Area:
55.85

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3218193

Name:
(2S,3R,4S,5R,6R)-2-((2R,3S,4R,5R)-6-(benzyloxy(3,4-dihydroxybenzyl)amino)-4Show More⌵

Mol. Formula:
C26H35NO13

M.W.:
569.56

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
-2.34

Polar Surface Area:
222.23

HBA:
14

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3218192

Name:
N-((3R,4R,5S,6R)-2-(benzyloxy(3,4-dihydroxybenzyl)amino)-4,5-dihydroxy-6-(hShow More⌵

Mol. Formula:
C22H28N2O8

M.W.:
448.47

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
-0.02

Polar Surface Area:
151.95

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3218191

Name:
(3R,4S,5S,6R)-2-(benzyloxy(3,4-dihydroxybenzyl)amino)-6-(hydroxymethyl)tetrShow More⌵

Mol. Formula:
C20H25NO8

M.W.:
407.42

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.17

Polar Surface Area:
143.08

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3218190

Name:
4-((benzyloxyamino)methyl)benzene-1,2-diol

Mol. Formula:
C14H15NO3

M.W.:
245.28

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.32

Polar Surface Area:
61.72

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2311196

Name:
2-Amino-9-(3,4-dihydroxy-5-methyloxy-triphosphate-tetrahydro-furan-2-yl)-1,Show More⌵

Mol. Formula:
C10H16N5O14P3

M.W.:
523.18

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.92

Polar Surface Area:
299.36

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA2086797

Name:
(4S,7S,10S,13S,16S,19S,22S)-13-(4-aminobutyl)-22-((2S,5S,8S,11S)-14-((3S,6SShow More⌵

Mol. Formula:
C92H142N22O27

M.W.:
1988.28

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1159869

Name:
2-Amino-9-(1,2-dihydroxy-propoxymethyl-triphosphate)-1,9-dihydro-purin-6-onShow More⌵

Mol. Formula:
C9H16N5O13P3

M.W.:
495.17

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.21

Polar Surface Area:
279.13

HBA:
14

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA1159868

Name:
2-Amino-9-(4-hydroxy-5-methyloxy-triphosphate-tetrahydro-furan-2-yl)-1,9-diShow More⌵

Mol. Formula:
C10H16N5O13P3

M.W.:
507.18

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.89

Polar Surface Area:
279.13

HBA:
14

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA604214

Name:
2-Amino-7-(3,4-dihydroxy-5-methyloxy-triphosphate-tetrahydro-furan-2-yl)-3,Show More⌵

Mol. Formula:
C11H17N4O14P3

M.W.:
522.19

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.32

Polar Surface Area:
286.47

HBA:
14

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA604001

Name:
2-Bromo-9-(3,4-dihydroxy-5-methyloxy-triphosphate-tetrahydro-furan-2-yl)-1,Show More⌵

Mol. Formula:
C10H14BrN4O14P3

M.W.:
587.06

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.74

Polar Surface Area:
273.34

HBA:
14

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA606292

Name:
2-Amino-9-(3,4-dihydroxy-5-methyloxy-triphosphate-tetrahydro-furan-2-yl)-7-Show More⌵

Mol. Formula:
C11H20N5O14P3

M.W.:
539.22

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-2.23

Polar Surface Area:
288.02

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA606076

Name:
2-(4-Bromo-phenylamino)-9-(3,4-dihydroxy-5-methyloxy-triphosphate-tetrahydrShow More⌵

Mol. Formula:
C16H19BrN5O14P3

M.W.:
678.18

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
285.37

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA605871

Name:
9-(3,4-Dihydroxy-5-methyloxy-triphosphate-tetrahydro-furan-2-yl)-2-p-tolylaShow More⌵

Mol. Formula:
C17H22N5O14P3

M.W.:
613.31

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.55

Polar Surface Area:
285.37

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA605018

Name:
2-Butylamino-9-(3,4-dihydroxy-5-methyloxy-triphosphate-tetrahydro-furan-2-yShow More⌵

Mol. Formula:
C14H24N5O14P3

M.W.:
579.29

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.29

Polar Surface Area:
285.37

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA604194

Name:
9-(3,4-Dihydroxy-5-methyloxy-triphosphate-tetrahydro-furan-2-yl)-1,9-dihydrShow More⌵

Mol. Formula:
C10H15N4O14P3

M.W.:
508.17

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.51

Polar Surface Area:
273.34

HBA:
14

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA604193

Name:
2-(4-Butyl-phenylamino)-9-(3,4-dihydroxy-5-methyloxy-triphosphate-tetrahydrShow More⌵

Mol. Formula:
C20H28N5O14P3

M.W.:
655.39

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
285.37

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.12

DETAILS