Compounds

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
230.48

HBA:
13

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA358296

Name:
1,3-Bis(cyclopropylmethyl)-8-bis[(phenylsulfonyl)amino]xanthine

Mol. Formula:
C25H25N5O6S2

M.W.:
555.64

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
144.20

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA341622

Name:
1,3-Bis(cyclopropylmethyl)-8-bis[(4-methoxyphenylsulfonyl)amino]xanthine

Mol. Formula:
C27H29N5O8S2

M.W.:
615.69

Type:
Small molecule

AlogP:
2.31

Polar Surface Area:
162.66

HBA:
11

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA359185

Name:
1,3-Bis-cyclopropylmethyl-8-[1-methyl-pyrrolidin-(2Z)-ylideneamino]-7-(3,4,Show More⌵

Mol. Formula:
C28H36N6O5

M.W.:
536.63

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
105.11

HBA:
10

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA145515

Name:
N'-(1,3-Bis-cyclopropylmethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-NShow More⌵

Mol. Formula:
C16H22N6O2

M.W.:
330.39

Type:
Small molecule

AlogP:
0.93

Polar Surface Area:
88.28

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA358574

Name:
N-(1,3-Bis-cyclopropylmethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-N'Show More⌵

Mol. Formula:
C18H26N6O2

M.W.:
358.45

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
97.07

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA144400

Name:
8-Amino-1,3-bis-cyclopropylmethyl-7-(4-methoxy-benzyl)-3,7-dihydro-purine-2Show More⌵

Mol. Formula:
C21H25N5O3

M.W.:
395.46

9 activity values

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
97.07

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA358721

Name:
8-Amino-1,3-bis-cyclopropylmethyl-7-(4-trifluoromethyl-benzenesulfonyl)-3,7Show More⌵

Mol. Formula:
C20H20F3N5O4S

M.W.:
483.47

Type:
Small molecule

AlogP:
2.02

Polar Surface Area:
121.98

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA144047

Name:
8-Amino-1,3-bis-cyclopropylmethyl-7-(2,5-dimethoxy-benzenesulfonyl)-3,7-dihShow More⌵

Mol. Formula:
C21H25N5O6S

M.W.:
475.53

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
140.44

HBA:
11

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA144656

Name:
8-Amino-1,3-bis-cyclopropylmethyl-7-(4-nitro-benzenesulfonyl)-3,7-dihydro-pShow More⌵

Mol. Formula:
C19H20N6O6S

M.W.:
460.47

Type:
Small molecule

AlogP:
0.91

Polar Surface Area:
165.12

HBA:
11

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA357428

Name:
1,3-Bis(cyclopropylmethyl)-8-bis[(4-nitrophenylsulfonyl)amino]7-methylxanthShow More⌵

Mol. Formula:
C26H25N7O10S2

M.W.:
659.66

Type:
Small molecule

AlogP:
2.12

Polar Surface Area:
219.62

HBA:
14

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA423559

Name:
N'-[1,3-Bis-cyclopropylmethyl-7-(4-methoxy-benzyl)-2,6-dioxo-2,3,6,7-tetrahShow More⌵

Mol. Formula:
C24H30N6O3

M.W.:
450.54

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
86.65

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA144196

Name:
1,3-Bis-cyclopropylmethyl-7-(4-methoxy-benzyl)-8-[1-methyl-pyrrolidin-(2Z)-Show More⌵

Mol. Formula:
C26H32N6O3

M.W.:
476.58

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
86.65

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA356928

Name:
1,3-Bis(cyclopropylmethyl)-8-bis[(phenylsulfonyl)amino]7-(4-methoxybenzyl)xShow More⌵

Mol. Formula:
C33H33N5O7S2

M.W.:
675.79

Type:
Small molecule

AlogP:
3.82

Polar Surface Area:
142.57

HBA:
11

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA144695

Name:
1,3-Bis(cyclopropylmethyl)-8-bis[(4-methoxyphenylsulfonyl)amino]7-(4-methoxShow More⌵

Mol. Formula:
C35H37N5O9S2

M.W.:
735.84

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
161.03

HBA:
13

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA142782

Name:
8-Amino-7-benzyl-1,3-bis-cyclopropylmethyl-3,7-dihydro-purine-2,6-dione

Mol. Formula:
C20H23N5O2

M.W.:
365.44

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
87.84

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA355919

Name:
8-Amino-1,3-bis-cyclopropylmethyl-7-(3,4,5-trimethoxy-benzyl)-3,7-dihydro-pShow More⌵

Mol. Formula:
C23H29N5O5

M.W.:
455.52

Type:
Small molecule

AlogP:
1.84

Polar Surface Area:
115.53

HBA:
10

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA423933

Name:
8-Amino-1,3-bis-cyclopropylmethyl-7-(4-nitro-benzyl)-3,7-dihydro-purine-2,6Show More⌵

Mol. Formula:
C20H22N6O4

M.W.:
410.43

Type:
Small molecule

AlogP:
1.72

Polar Surface Area:
130.98

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA144341

Name:
8-Amino-1,3-bis-cyclopropylmethyl-7-(toluene-4-sulfonyl)-3,7-dihydro-purineShow More⌵

Mol. Formula:
C20H23N5O4S

M.W.:
429.50

Type:
Small molecule

AlogP:
1.31

Polar Surface Area:
121.98

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA342998

Name:
8-Amino-1,3-bis-cyclopropylmethyl-7-isobutyl-3,7-dihydro-purine-2,6-dione

Mol. Formula:
C17H25N5O2

M.W.:
331.42