Compounds

ALA4126234

Name:
(2R,3R,4R,5R)-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(Show More⌵

Mol. Formula:
C12H13N5O4

M.W.:
291.27

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-1.48

Polar Surface Area:
150.44

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

Ara-cytidine-5'-triphosphate (ara-CTP) (aqueous solution)

Name:
((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofShow More⌵

Mol. Formula:
C9H16N3O14P3

M.W.:
483.16

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-2.21

Polar Surface Area:
270.42

HBA:
13

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3417289

Name:
((2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-fluoro-3-hydroxytetrahShow More⌵

Mol. Formula:
C9H15FN3O13P3

M.W.:
485.15

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.23

Polar Surface Area:
250.19

HBA:
12

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3417278

Name:
((2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-ethyl-4-fluoro-3-hydroShow More⌵

Mol. Formula:
C11H19FN3O13P3

M.W.:
513.20

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.45

Polar Surface Area:
250.19

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3417275

Name:
((2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-(chloromethyl)-4-fluorShow More⌵

Mol. Formula:
C10H16ClFN3O13P3

M.W.:
533.62

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.63

Polar Surface Area:
250.19

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3417274

Name:
((2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-fluoro-2-(fluoromethylShow More⌵

Mol. Formula:
C10H16F2N3O13P3

M.W.:
517.16

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.90

Polar Surface Area:
250.19

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3417272

Name:
((2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-azido-4-fluoro-3-hydroShow More⌵

Mol. Formula:
C9H14FN6O13P3

M.W.:
526.16

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.60

Polar Surface Area:
298.95

HBA:
13

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3417269

Name:
((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-azido-4,4-difluoro-3-hydrShow More⌵

Mol. Formula:
C9H13F2N6O13P3

M.W.:
544.15

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.30

Polar Surface Area:
298.95

HBA:
13

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3120781

Name:
(2S,3R,4R,5R)-2-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-2-ethynyl-5-(hydShow More⌵

Mol. Formula:
C14H16N4O4

M.W.:
304.31

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
-1.36

Polar Surface Area:
126.13

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3120780

Name:
(2S,3R,4R,5R)-2-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-5-(hydroxymethylShow More⌵

Mol. Formula:
C13H18N4O4

M.W.:
294.31

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.97

Polar Surface Area:
126.13

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

Gemcitabine triphosphate-¹³C,¹⁵N2 ditriethylamine

Name:
((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetraShow More⌵

Mol. Formula:
C9H14F2N3O13P3

M.W.:
503.14

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.94

Polar Surface Area:
250.19

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS