Compounds

Type:
Unknown

AlogP:
4.54

Polar Surface Area:
68.29

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4553471

Name:
5,8-bis(3-(dimethylamino)propylamino)-N-(2-methoxy-4-(methylsulfonyl)phenylShow More⌵

Mol. Formula:
C33H41N5O6S

M.W.:
635.79

Type:
Unknown

AlogP:
3.85

Polar Surface Area:
137.15

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4467805

Name:
5,8-bis(2-(dimethylamino)ethylamino)-N-(4-(methylsulfonyl)phenyl)-9,10-dioxShow More⌵

Mol. Formula:
C30H35N5O5S

M.W.:
577.71

Type:
Unknown

AlogP:
3.06

Polar Surface Area:
127.92

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4448353

Name:
5,8-bis(3-(dimethylamino)propylamino)-N-(4-(methylsulfonyl)phenyl)-9,10-dioShow More⌵

Mol. Formula:
C32H39N5O5S

M.W.:
605.76

Type:
Unknown

AlogP:
3.85

Polar Surface Area:
127.92

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4249871

Name:
2-{3-[4-(3-Amino-propoxy)-butoxy]-propylamino}-N-[(5S,5aS,8aR,9R)-9-(4-hydrShow More⌵

Mol. Formula:
C33H45N3O10

M.W.:
643.73

Type:
Small molecule

AlogP:
2.37

Polar Surface Area:
169.06

HBA:
12

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4249615

Name:
2-[3-(4-Amino-butylamino)-propylamino]-N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-Show More⌵

Mol. Formula:
C30H40N4O8

M.W.:
584.67

Type:
Small molecule

AlogP:
1.54

Polar Surface Area:
162.63

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4247400

Name:
2-{3-[3-(3-Amino-propylamino)-propylamino]-propylamino}-N-[(5S,5aS,8aR,9R)-Show More⌵

Mol. Formula:
C32H45N5O8

M.W.:
627.74

Type:
Small molecule

AlogP:
1.13

Polar Surface Area:
174.66

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4247129

Name:
2-{3-[2-(3-Amino-propylamino)-ethylamino]-propylamino}-N-[(5S,5aS,8aR,9R)-9Show More⌵

Mol. Formula:
C31H43N5O8

M.W.:
613.71

Type:
Small molecule

AlogP:
0.74

Polar Surface Area:
174.66

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4242591

Name:
N-[(5S,5aS,8aR,9R)-9-(4-Hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5,5a,6,8,8a,9-hShow More⌵

Mol. Formula:
C34H49N5O8

M.W.:
655.79

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
160.67

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3576957

Name:
4beta-(1-Carbomethoxypentyl-4-methyl-1,2,3-triazolyl)-4'-demethylepipodophyShow More⌵

Mol. Formula:
C31H35N3O10

M.W.:
609.63

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.66

Polar Surface Area:
149.69

HBA:
13

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3576956

Name:
4beta-(1-(4-Hydroxyphenyl)-4-methyl-1,2,3-triazolyl)-4'-demethylepipodophylShow More⌵

Mol. Formula:
C30H27N3O9

M.W.:
573.56

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
143.62

HBA:
12

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA541279

Name:
7-(3-Amino-pyrrolidin-1-yl)-1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-1,4-dihyShow More⌵

Mol. Formula:
C19H16ClF3N4O3

M.W.:
440.81

76 activity values

36 unique targets

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
101.45

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA544247

Name:
7-(3-Amino-pyrrolidin-1-yl)-1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-1,4-dihyShow More⌵

Mol. Formula:
C19H16ClF3N4O3

M.W.:
440.81

61 activity values

34 unique targets

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
101.45

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA542832

Name:
7-(3-Amino-pyrrolidin-1-yl)-1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-1,4-dihyShow More⌵

Mol. Formula:
C19H16ClF3N4O3

M.W.:
440.81

46 activity values

18 unique targets

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
101.45

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA157831

Name:
2-Bromo-5-hydroxy-3-methoxy-6-{2-(3-methyl-[1,2,4]oxadiazol-5-yl)-2-[4-(4-nShow More⌵

Mol. Formula:
C24H22BrN5O7S2

M.W.:
636.51

34 activity values

15 unique targets

Type:
Small molecule

AlogP:
5.76

Polar Surface Area:
162.74

HBA:
13

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA157769

Name:
2-Bromo-6-{2-(5,6-dihydro-[1,4,2]dioxazin-3-yl)-2-[4-(4-nitro-phenyl)-thiazShow More⌵

Mol. Formula:
C24H23BrN4O8S2

M.W.:
639.51

29 activity values

15 unique targets

Type:
Small molecule

AlogP:
5.06

Polar Surface Area:
154.64

HBA:
13

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA156813

Name:
2-Bromo-5-hydroxy-3-methoxy-6-{2-methoxycarbonyl-2-[4-(4-nitro-phenyl)-thiaShow More⌵

Mol. Formula:
C23H22BrN3O8S2

M.W.:
612.48

29 activity values

15 unique targets

Type:
Small molecule

AlogP:
4.87

Polar Surface Area:
150.12

HBA:
12

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA158264

Name:
2-Bromo-6-{2-(5,6-dihydro-[1,4,2]dioxazin-3-yl)-2-[4-(4-nitro-phenyl)-thiazShow More⌵

Mol. Formula:
C24H23BrN4O8S2

M.W.:
639.51

23 activity values

12 unique targets

Type:
Small molecule

AlogP:
5.06

Polar Surface Area:
154.64

HBA:
13

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA145063

Name:
2'-(4-Ethoxy-3-iodo-phenyl)-5-(4-methyl-piperazin-1-yl)-1H,1'H-[2,5']bibenzShow More⌵

Mol. Formula:
C27H27IN6O

M.W.:
578.46