Compounds

ALA5270241

Name:
(2S,3S,4R,5R)-2-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethylShow More⌵

Mol. Formula:
C10H14N6O3

M.W.:
266.26

Type:
---

AlogP:
-2.34

Polar Surface Area:
153.20

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5268236

Name:
Carrageenan

Mol. Formula:
C14H26O19S3

M.W.:
594.54

Type:
---

AlogP:
-3.99

Polar Surface Area:
288.41

HBA:
16

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA5280714

Name:
(4R,5R,6R)-3-(((2R,3S,5R,6R)-4-(((2R,3S,4S,5R,6R)-6-((phosphonooxy)methyl)-Show More⌵

Mol. Formula:
C18H33O49PS10

M.W.:
1385.06

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5276564

Name:
4-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,4-dideoxy-1,4-imino-D-ribitoShow More⌵

Mol. Formula:
C23H31N6O7P

M.W.:
534.51

Type:
---

AlogP:
1.18

Polar Surface Area:
182.56

HBA:
12

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA5275463

Name:
(1S)-1-(9-Deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol-5-O-{phenyl[isoShow More⌵

Mol. Formula:
C23H31N6O7P

M.W.:
534.51

Type:
---

AlogP:
1.41

Polar Surface Area:
193.94

HBA:
11

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5274990

Name:
2-(2-(3,4,5-trimethoxyphenyl)prop-1-en-1-yl)-1H-indole

Mol. Formula:
C20H21NO3

M.W.:
323.39

Type:
---

AlogP:
4.75

Polar Surface Area:
43.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA5273609

Name:
(1S)-1-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,4-dideoxy-1,4-imino-D-rShow More⌵

Mol. Formula:
C11H15N5O3

M.W.:
265.27

Type:
---

AlogP:
-1.96

Polar Surface Area:
128.93

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA5285040

Name:
N1-(biphenyl-4-yl)-N4-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)phthalazine-1Show More⌵

Mol. Formula:
C29H24N6

M.W.:
456.55

Type:
---

AlogP:
6.13

Polar Surface Area:
74.23

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA5283489

Name:
7-((1R,2S,3E,5E)-8-(3,4-dichlorophenoxy)-1-hydroxy-1-(3-(trifluoromethyl)phShow More⌵

Mol. Formula:
C31H23Cl2F3O6S

M.W.:
651.49

Type:
---

AlogP:
8.59

Polar Surface Area:
96.97

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA5283227

Name:
5,7-dichloro-2-isopropylquinolin-8-ol

Mol. Formula:
C12H11Cl2NO

M.W.:
256.13

Type:
---

AlogP:
4.37

Polar Surface Area:
33.12

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA5290369

Name:
Fucoidan

Mol. Formula:
C7H14O7S

M.W.:
242.25

Type:
---

AlogP:
-1.30

Polar Surface Area:
113.29

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA5289707

Name:
3-amino-6-phenyl-N-(4-phenylthiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quShow More⌵

Mol. Formula:
C27H22N4OS2

M.W.:
482.63

Type:
---

AlogP:
6.53

Polar Surface Area:
80.90

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5287857

Name:
5,7-dichloro-2-isobutylquinolin-8-ol

Mol. Formula:
C13H13Cl2NO

M.W.:
270.16

Type:
---

AlogP:
4.45

Polar Surface Area:
33.12

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA5266347

Name:
Chondroitin Sulfate E

Mol. Formula:
C13H21NO15S

M.W.:
463.37

Type:
---

AlogP:
-5.38

Polar Surface Area:
258.84

HBA:
13

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA5208620

Name:
(S)-2-(8-cyclohexyl-1-oxo-2-phenyl-1H-benzo[4,5]thiazolo[3,2-a]pyridine-4-cShow More⌵

Mol. Formula:
C33H30N2O5S

M.W.:
566.68

2 activity values

2 unique targets

Type:
---

AlogP:
6.36

Polar Surface Area:
108.11

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA5206072

Name:
3,6-dihydroxy-2,4,5,7-tetraiodo-spiro[4a,9a-dihydroxanthene-9,3'-isobenzofuShow More⌵

Mol. Formula:
C20H10I4O5

M.W.:
837.91

1 activity values

1 unique targets

Type:
---

AlogP:
5.93

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA5203858

Name:
8-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-2-(p-tolyl)-6,7-dihydrShow More⌵

Mol. Formula:
C27H28N6O2

M.W.:
468.56

3 activity values

3 unique targets

Type:
---

AlogP:
3.64

Polar Surface Area:
68.02

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA5202883

Name:
(3S,9aS)-3-(3,4-dimethoxyphenyl)-2-((4-nitrophenyl)amino)-2,3,9,9a-tetrahydShow More⌵

Mol. Formula:
C24H22N4O5

M.W.:
446.46

1 activity values

1 unique targets

Type:
---

AlogP:
3.91

Polar Surface Area:
97.18

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA5201732

Name:
(9aS)-3-(4-((tert-butyldimethylsilyl)oxy)phenyl)-2-((4-nitrophenyl)amino)-2Show More⌵

Mol. Formula:
C28H32N4O4Si

M.W.:
516.67

1 activity values

1 unique targets

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5192768

Name:
3-(8-cyclohexyl-1-oxo-2-phenyl-1H-benzo[4,5]thiazolo[3,2-a]pyridine-4-carboShow More⌵

Mol. Formula:
C27H26N2O4S

M.W.:
474.58

2 activity values

2 unique targets

Type:
---

AlogP:
5.43

Polar Surface Area:
87.88

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS