Compounds

7 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
85.95

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4285191

Name:
3-((5-Cyclohexyl-1,3,4-oxadiazol-2-yl)thio)benzo[b]thiophene-1,1-dioxide

Mol. Formula:
C16H16N2O3S2

M.W.:
348.45

7 unique targets

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
73.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4278303

Name:
3-((5-(Pyridin-2-yl)-1,3,4-oxadiazol-2-yl)thio)benzo[b]thiophene-1,1-dioxidShow More⌵

Mol. Formula:
C15H9N3O3S2

M.W.:
343.39

7 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
85.95

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3144029

Name:
{[5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxShow More⌵

Mol. Formula:
C20H27N7O13P2S

M.W.:
667.49

34 activity values

6 unique targets

Type:
Small molecule

AlogP:
-2.19

Polar Surface Area:
318.04

HBA:
18

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3144028

Name:
({[5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroShow More⌵

Mol. Formula:
C20H25F2N7O13P2S

M.W.:
703.47

12 activity values

4 unique targets

Type:
Small molecule

AlogP:
-1.60

Polar Surface Area:
318.04

HBA:
18

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3144004

Name:
5-beta-D-Ribofuranosylthiophene-3-carboxamide 5',5''-Adenosine PyrophosphatShow More⌵

Mol. Formula:
C20H26N6O14P2S

M.W.:
668.47

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
-1.70

Polar Surface Area:
314.38

HBA:
18

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3144003

Name:
5-beta-D-Ribofuranosylselenophene-3-carboxamide 5',5''-Adenosine PyrophosphShow More⌵

Mol. Formula:
C20H26N6O14P2Se

M.W.:
715.36

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3143998

Name:
5-beta-D-Ribofuranosylfuran-3-carboxamide 5',5''-Adenosine Pyrophosphate

Mol. Formula:
C20H26N6O15P2

M.W.:
652.40

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
-2.17

Polar Surface Area:
327.52

HBA:
18

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2311206

Name:
{Hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-isobenzofuran-5Show More⌵

Mol. Formula:
C26H33N5O13P2

M.W.:
685.52

Type:
Small molecule

AlogP:
1.27

Polar Surface Area:
268.13

HBA:
16

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA1683755

Name:
6-(-4-((1-(((2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydroShow More⌵

Mol. Formula:
C28H33N9O7

M.W.:
607.63

Type:
Small molecule

AlogP:
0.29

Polar Surface Area:
217.81

HBA:
16

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA1683754

Name:
6-(-4-(4-((((2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydroShow More⌵

Mol. Formula:
C28H33N9O8

M.W.:
623.63

Type:
Small molecule

AlogP:
0.13

Polar Surface Area:
227.04

HBA:
17

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA1683753

Name:
Mycophenolic ethylenephosphonate-8-thioadenosine

Mol. Formula:
C24H30N5O11PS

M.W.:
627.57

Type:
Small molecule

AlogP:
0.25

Polar Surface Area:
241.83

HBA:
16

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA1683752

Name:
Mycophenolic ethylenephosphonate-5'-thioadenosine

Mol. Formula:
C24H30N5O10PS

M.W.:
611.57

Type:
Small molecule

AlogP:
0.90

Polar Surface Area:
221.60

HBA:
15

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA1683751

Name:
Tiazofurin-5'-yl-(adenosine-5'-N-acetamido)phosphonate

Mol. Formula:
C21H27N8O11PS

M.W.:
630.53

Type:
Small molecule

AlogP:
-3.24

Polar Surface Area:
300.61

HBA:
17

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA1683750

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

Mol. Formula:
C20H27N9O11S3

M.W.:
665.69

Type:
Small molecule

AlogP:
-4.76

Polar Surface Area:
317.32

HBA:
18

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA1683749

Name:
Mycophenolic(adenosine-5'-N-acetamido)phosphonate

Mol. Formula:
C24H29N6O11P

M.W.:
608.50

Type:
Small molecule

AlogP:
-0.72

Polar Surface Area:
250.70

HBA:
15

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA1683748

Name:
N-(((2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-Show More⌵

Mol. Formula:
C23H29N7O11S2

M.W.:
643.66

Type:
Small molecule

AlogP:
-2.24

Polar Surface Area:
267.41

HBA:
16

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA1683747

Name:
Di-(mycophenolic)ethylenebis(phosphonic acid)

Mol. Formula:
C26H32O14P2

M.W.:
630.48

Type:
Small molecule

AlogP:
3.26

Polar Surface Area:
204.58

HBA:
12

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA1683746

Name:
Mycophenolic ethylenebis(phosphonic acid)

Mol. Formula:
C14H20O10P2

M.W.:
410.25

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
159.82

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA1683745

Name:
Mycophenolic 2-ethyladenosin-5'-yl-ethylenebis(phosphonate)

Mol. Formula:
C26H35N5O13P2

M.W.:
687.54