Compounds

Type:
---

AlogP:
2.22

Polar Surface Area:
95.90

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA5207498

Name:
8-(4-isothiocyanatophenyl)-1-propyl-3,7-dihydropurine-2,6-dione

Mol. Formula:
C15H13N5O2S

M.W.:
327.37

Type:
---

AlogP:
2.22

Polar Surface Area:
95.90

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA5207290

Name:
4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonyl fluoride

Mol. Formula:
C14H13FN4O4S

M.W.:
352.35

Type:
---

AlogP:
1.15

Polar Surface Area:
117.68

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5205220

Name:
8-(4-fluorosulfonyloxyphenyl)-2,6-dioxo-1-propyl-3,7-dihydropurine

Mol. Formula:
C14H13FN4O5S

M.W.:
368.35

Type:
---

AlogP:
1.08

Polar Surface Area:
126.91

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5198830

Name:
3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonyl fluoride

Mol. Formula:
C17H19FN4O4S

M.W.:
394.43

Type:
---

AlogP:
2.03

Polar Surface Area:
106.82

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5196082

Name:
8-(4-isothiocyanatophenyl)-1,3-dipropyl-7H-purine-2,6-dione

Mol. Formula:
C18H19N5O2S

M.W.:
369.45

Type:
---

AlogP:
3.11

Polar Surface Area:
85.04

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5195884

Name:
3-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonyl fluoride

Mol. Formula:
C14H13FN4O4S

M.W.:
352.35

Type:
---

AlogP:
1.15

Polar Surface Area:
117.68

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5185103

Name:
8-(3-fluorosulfonyloxyphenyl)-2,6-dioxo-1-propyl-3,7-dihydropurine

Mol. Formula:
C14H13FN4O5S

M.W.:
368.35

Type:
---

AlogP:
1.08

Polar Surface Area:
126.91

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5176227

Name:
8-(4-fluorosulfonyloxyphenyl)-2,6-dioxo-1,3-dipropyl-7H-purine

Mol. Formula:
C17H19FN4O5S

M.W.:
410.43

Type:
---

AlogP:
1.97

Polar Surface Area:
116.05

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA5175698

Name:
8-(3-isothiocyanatophenyl)-1,3-dipropyl-7H-purine-2,6-dione

Mol. Formula:
C18H19N5O2S

M.W.:
369.45

Type:
---

AlogP:
3.11

Polar Surface Area:
85.04

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5172969

Name:
8-(3-fluorosulfonyloxyphenyl)-2,6-dioxo-1,3-dipropyl-7H-purine

Mol. Formula:
C17H19FN4O5S

M.W.:
410.43

Type:
---

AlogP:
1.97

Polar Surface Area:
116.05

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA5172513

Name:
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonyl fluoride

Mol. Formula:
C17H19FN4O4S

M.W.:
394.43

Type:
---

AlogP:
2.03

Polar Surface Area:
106.82

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5079890

Name:
6-(1H-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridin-2-amine

Mol. Formula:
C15H14N4S

M.W.:
282.37

4 activity values

Type:
Unknown

AlogP:
3.35

Polar Surface Area:
67.59

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4630644

Name:
BAY_386

Mol. Formula:
C22H25F3N4O5S

M.W.:
514.53

647 activity values

463 unique targets

Type:
Unknown

AlogP:
3.27

Polar Surface Area:
105.84

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4589654

Name:
6-(1-hydroxy-1-(1-methyl-1H-imidazol-5-yl)ethyl)-1-(2-methoxyethyl)-5-methyShow More⌵

Mol. Formula:
C24H28N4O4S

M.W.:
468.58

Type:
Unknown

AlogP:
2.41

Polar Surface Area:
91.28

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4589448

Name:
5-methyl-3-(2-(pyridin-3-yl)ethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyShow More⌵

Mol. Formula:
C17H16F3N3O2S

M.W.:
383.39

Type:
Unknown

AlogP:
3.12

Polar Surface Area:
56.89

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4586090

Name:
8-(4-(3-methyl-4-phenylpiperazin-1-ylsulfonyl)phenyl)-1-propyl-1H-purine-2,Show More⌵

Mol. Formula:
C25H28N6O4S

M.W.:
508.60

7 activity values

5 unique targets

Type:
Unknown

AlogP:
2.39

Polar Surface Area:
124.16

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4585480

Name:
6-benzoyl-1-(2-methoxyethyl)-5-methyl-3-phenethylthieno[2,3-d]pyrimidine-2,Show More⌵

Mol. Formula:
C25H24N2O4S

M.W.:
448.54

Type:
Unknown

AlogP:
3.65

Polar Surface Area:
70.30

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4585015

Name:
3-ethyl-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione

Mol. Formula:
C12H16N2O3S

M.W.:
268.34

Type:
Unknown

AlogP:
1.20

Polar Surface Area:
53.23

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4583860

Name:
8-(4-((4-(1-Phenylethyl)piperazin-1-yl)sulfonyl)phenyl)-1-propyl-3,7-dihydrShow More⌵

Mol. Formula:
C26H30N6O4S

M.W.:
522.63