Compounds

ALA5283680

Name:
5'-O-[N-(D-alanyl)-sulfamoyl]adenosine

Mol. Formula:
C14H21N7O7S

M.W.:
431.43

Type:
---

AlogP:
-3.38

Polar Surface Area:
217.80

HBA:
13

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4571377

Name:
(1R,2R,3S,4R,5S)-4-(4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydrShow More⌵

Mol. Formula:
C13H15IN4O3

M.W.:
402.19

5 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.11

Polar Surface Area:
117.42

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4570382

Name:
(1R,2S,3R,4S,5S)-1-(4-((4-Fluorophenyl)amino)-5-phenyl-7Hpyrrolo[2,3-d]pyriShow More⌵

Mol. Formula:
C25H23FN4O2

M.W.:
430.48

5 activity values

1 unique targets

Type:
Unknown

AlogP:
4.07

Polar Surface Area:
83.20

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4560021

Name:
(1R,2S,3R,4S,5S)-1-(5-(4-Fluorophenyl)-4-(phenylamino)-7Hpyrrolo[2,3-d]pyriShow More⌵

Mol. Formula:
C25H23FN4O2

M.W.:
430.48

5 activity values

1 unique targets

Type:
Unknown

AlogP:
4.07

Polar Surface Area:
83.20

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4556133

Name:
NA

Mol. Formula:
C15H18N4NaO7P

M.W.:
420.29

8 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.04

Polar Surface Area:
152.09

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4539530

Name:
(1S,2S,3R,4R,5S)-1-(4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(aminShow More⌵

Mol. Formula:
C13H16IN5O2

M.W.:
401.21

5 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.36

Polar Surface Area:
123.21

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4525611

Name:
(1S,2S,3R,4R,5S)-1-(4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(azidShow More⌵

Mol. Formula:
C13H14IN7O2

M.W.:
427.21

5 activity values

1 unique targets

Type:
Unknown

AlogP:
1.00

Polar Surface Area:
145.95

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4519937

Name:
(1R,2S,3R,4R,5S)-1-(4-Chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydShow More⌵

Mol. Formula:
C13H13ClIN3O3

M.W.:
421.62

5 activity values

1 unique targets

Type:
Unknown

AlogP:
0.75

Polar Surface Area:
91.40

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4518728

Name:
(1R,2S,3R,4R,5S)-1-(4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydrShow More⌵

Mol. Formula:
C13H15IN4O3

M.W.:
402.19

7 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.32

Polar Surface Area:
117.42

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4513241

Name:
NA

Mol. Formula:
C14H15N3NaO8P

M.W.:
407.25

8 activity values

1 unique targets

Type:
Unknown

AlogP:
0.21

Polar Surface Area:
160.30

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4472686

Name:
(1R,2S,3R,4R,5S)-4-(Hydroxymethyl)-1-(5-iodo-4-(phenylamino)-7H-pyrrolo[2,3Show More⌵

Mol. Formula:
C19H19IN4O3

M.W.:
478.29

5 activity values

1 unique targets

Type:
Unknown

AlogP:
1.84

Polar Surface Area:
103.43

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4460859

Name:
N7-[(1'R,2'S,3'R,4'S)-2',3'-Dihydroxy-4'-aminocyclopentyl]-4-amino-5-iodopyShow More⌵

Mol. Formula:
C10H13IN6O2

M.W.:
376.16

6 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.99

Polar Surface Area:
136.10

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4458520

Name:
(1S,2S,3R,4S,5S)-4-Amino-1-(4-amino-5-iodo-7H-pyrrolo[2,3-d]-pyrimidin-7-ylShow More⌵

Mol. Formula:
C12H14IN5O2

M.W.:
387.18

5 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.60

Polar Surface Area:
123.21

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4448716

Name:
5-Methylbenzo[4,5]imidazo[1,2-c]thieno[3,2-e]pyrimidin-1-yl acetate

Mol. Formula:
C15H11N3O2S

M.W.:
297.34

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.33

Polar Surface Area:
56.49

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4441282

Name:
4-amino-3-iodo-1-beta-D-ribofuranosylpyrazolo[3,4-d]pyrimidine

Mol. Formula:
C10H12IN5O4

M.W.:
393.14

8 activity values

7 unique targets

Type:
Unknown

AlogP:
-1.38

Polar Surface Area:
139.54

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4439949

Name:
(1R,2S,3R,4R,5S)-4-(Hydroxymethyl)-1-(5-phenyl-4-(phenylamino)-7H-pyrrolo[2Show More⌵

Mol. Formula:
C25H24N4O3

M.W.:
428.49

5 activity values

1 unique targets

Type:
Unknown

AlogP:
2.90

Polar Surface Area:
103.43

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4217077

Name:
(+/-)-4-(4-Fluorobenzyl)-7-morpholin-4-yl-2-naphthalen-1-yl-4H-benzo[1,4]oxShow More⌵

Mol. Formula:
C29H25FN2O3

M.W.:
468.53

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.48

Polar Surface Area:
42.01

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4217051

Name:
(+/-)-8-Ethyl-6-naphthalen-1-yl-8H-1,3,5-trioxa-8-azacyclopenta[b]naphthaleShow More⌵

Mol. Formula:
C21H17NO4

M.W.:
347.37

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
48.00

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4216653

Name:
(+/-)-4-(4-Chloro benzyl)-2-naphthalen-1-yl-4H-benzo[1,4]oxazin-3-one

Mol. Formula:
C25H18ClNO2

M.W.:
399.88

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.16

Polar Surface Area:
29.54

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4216522

Name:
(+/-)-8-Benzyl-6-naphthalen-1-yl-8H-1,3,5-trioxa-8-azacyclopenta[b]naphthalShow More⌵

Mol. Formula:
C26H19NO4

M.W.:
409.44

15 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.24

Polar Surface Area:
48.00

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS