Compounds

ALA5277365

Name:
3-{2-[(E)-[(3,4,5-trimethoxyphenyl)methylidene]amino]-1,3-thiazol-4-yl}-2H-Show More⌵

Mol. Formula:
C22H18N2O5S

M.W.:
422.46

Type:
---

AlogP:
4.69

Polar Surface Area:
83.15

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5283491

Name:
({[({[(2R,3S,4R,5R)-5-[6-amino-8-(butan-2-yl)-9H-purin-9-yl]-3,4-dihydroxyoShow More⌵

Mol. Formula:
C14H24N5O13P3

M.W.:
563.29

Type:
---

AlogP:
-0.12

Polar Surface Area:
279.13

HBA:
14

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4797422

Name:
((2R,3S,4R,5R)-5-(6-amino-8-(butylthio)-9H-purin-9-yl)-3,4-dihydroxytetrahyShow More⌵

Mol. Formula:
C14H23N5O10P2S

M.W.:
515.38

2 activity values

1 unique targets

Type:
Unknown

AlogP:
0.15

Polar Surface Area:
232.60

HBA:
13

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4787368

Name:
8-(3-(5-(5-(5-(4,6,8-trisulfonaphthalen-1(2H)-ylidenecarbamoyl)cyclohexa-2,Show More⌵

Mol. Formula:
C49H36N6O23S6

M.W.:
1269.25

5 activity values

5 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4750781

Name:
((2R,3S,4R,5R)-5-(6-amino-8-(butylthio)-9H-purin-9-yl)-3,4-dihydroxytetrahyShow More⌵

Mol. Formula:
C14H22N5O7PS

M.W.:
435.40

2 activity values

1 unique targets

Type:
Unknown

AlogP:
0.03

Polar Surface Area:
186.07

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4465876

Name:
[dichloro-[[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethoxy-sulfido-phosphinothiShow More⌵

Mol. Formula:
C8H13Cl2N2O10P3S2

M.W.:
525.16

16 activity values

10 unique targets

Type:
Unknown

AlogP:
1.15

Polar Surface Area:
177.38

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4443638

Name:
[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethoxy-sulfido-phosphinothioyl]oxy-[[hShow More⌵

Mol. Formula:
C8H15N2O10P3S2

M.W.:
456.27

15 activity values

10 unique targets

Type:
Unknown

AlogP:
0.02

Polar Surface Area:
177.38

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3289397

Name:
((2R,3S,4R,5R)-5-(6-amino-8-mercapto-9H-purin-9-yl)-3,4-dihydroxytetrahydroShow More⌵

Mol. Formula:
C10H16N5O13P3S

M.W.:
539.25

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
-1.34

Polar Surface Area:
279.13

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA3289396

Name:
Adenosine 5-alpha,beta-Methylene-gama-thiotriphosphate

Mol. Formula:
C11H18N5O11P3S

M.W.:
521.28

22 activity values

10 unique targets

Type:
Small molecule

AlogP:
-1.40

Polar Surface Area:
252.83

HBA:
13

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3289395

Name:
RP-Adenosine-5'-Palpha-Thio-beta,gama-(dichloromethylene)triphosphate

Mol. Formula:
C11H16Cl2N5O11P3S

M.W.:
590.17

Type:
Small molecule

AlogP:
-0.27

Polar Surface Area:
252.83

HBA:
13

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA3289394

Name:
SP-Adenosine-5'-Palpha-Thio-beta,gama-(dichloromethylene)triphosphate

Mol. Formula:
C11H16Cl2N5O11P3S

M.W.:
590.17

21 activity values

9 unique targets

Type:
Small molecule

AlogP:
-0.27

Polar Surface Area:
252.83

HBA:
13

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA3289393

Name:
RP-Adenosine-5'-Palpha-Thio-beta,gama-methylenetriphosphate

Mol. Formula:
C11H18N5O11P3S

M.W.:
521.28

Type:
Small molecule

AlogP:
-1.40

Polar Surface Area:
252.83

HBA:
13

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3289392

Name:
SP-Adenosine-5'-Palpha-Thio-beta,gama-methylenetriphosphate

Mol. Formula:
C11H18N5O11P3S

M.W.:
521.28

19 activity values

8 unique targets

Type:
Small molecule

AlogP:
-1.40

Polar Surface Area:
252.83

HBA:
13

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA1802097

Name:
sodium bis(((((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuranShow More⌵

Mol. Formula:
C22H28N10Na4O15P4

M.W.:
888.38

29 activity values

11 unique targets

Type:
Small molecule

AlogP:
-0.17

Polar Surface Area:
375.05

HBA:
21

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA1802096

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

Mol. Formula:
C22H28N10Na4O17P4

M.W.:
920.38

29 activity values

11 unique targets

Type:
Small molecule

AlogP:
-2.22

Polar Surface Area:
415.51

HBA:
23

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA1802095

Name:
pentasodium {[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]Show More⌵

Mol. Formula:
C22H31BN10Na5O17P5

M.W.:
988.17

29 activity values

11 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1802094

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

Mol. Formula:
C22H31BN10Na5O19P5

M.W.:
1020.17

30 activity values

11 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA517017

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

Mol. Formula:
C24H32N7O8P

M.W.:
577.54

10 activity values

7 unique targets

Type:
Small molecule

AlogP:
0.94

Polar Surface Area:
213.04

HBA:
13

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA469244

Name:
2-[2-((2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroShow More⌵

Mol. Formula:
C17H27N4O10P

M.W.:
478.40

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
-2.35

Polar Surface Area:
198.28

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA469067

Name:
3-[(2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytShow More⌵

Mol. Formula:
C17H27N4O10P

M.W.:
478.40

10 activity values

7 unique targets

Type:
Small molecule

AlogP:
-2.00

Polar Surface Area:
198.28

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS