Compounds

ALA3818005

Name:
6-((2-chloropyridin-4-yl)methyl)-7-(3-hydroxypropylthio)-4-isobutyl-2-methyShow More⌵

Mol. Formula:
C20H25ClN4O2S

M.W.:
420.97

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.50

Polar Surface Area:
72.94

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3818980

Name:
6-((1-chloroisoquinolin-4-yl)methyl)-7-(3-hydroxypropylthio)-4-isobutyl-2-mShow More⌵

Mol. Formula:
C24H27ClN4O2S

M.W.:
471.03

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.66

Polar Surface Area:
72.94

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3818923

Name:
6-((2-chloroquinolin-4-yl)methyl)-7-(3-hydroxypropylthio)-4-isobutyl-2-methShow More⌵

Mol. Formula:
C24H27ClN4O2S

M.W.:
471.03

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.66

Polar Surface Area:
72.94

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3819278

Name:
6-((2-(5-aminopentylamino)pyridin-4-yl)methyl)-7-(3-hydroxypropylthio)-4-isShow More⌵

Mol. Formula:
C25H38N6O2S

M.W.:
486.69

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
110.99

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3818095

Name:
6-((2-(5-aminopentylamino)quinolin-4-yl)methyl)-7-(3-hydroxypropylthio)-4-iShow More⌵

Mol. Formula:
C29H40N6O2S

M.W.:
536.75

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.55

Polar Surface Area:
110.99

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA3818476

Name:
6-((6-(5-aminopentylamino)pyridin-3-yl)methyl)-7-(3-hydroxypropylthio)-4-isShow More⌵

Mol. Formula:
C25H38N6O2S

M.W.:
486.69

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
110.99

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3818311

Name:
6-((1-(5-aminopentylamino)isoquinolin-4-yl)methyl)-7-(3-hydroxypropylthio)-Show More⌵

Mol. Formula:
C29H40N6O2S

M.W.:
536.75

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.55

Polar Surface Area:
110.99

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA3818991

Name:
(S)-2-amino-N1-(5-(4-((7-(3-hydroxypropylthio)-4-isobutyl-2-methyl-1-oxo-1HShow More⌵

Mol. Formula:
C30H46N8O4S

M.W.:
614.82

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
183.18

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3817951

Name:
(S)-2-amino-N1-(5-(4-((7-(3-hydroxypropylthio)-4-isobutyl-2-methyl-1-oxo-1HShow More⌵

Mol. Formula:
C34H48N8O4S

M.W.:
664.88

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
183.18

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3819279

Name:
(S)-2-amino-N1-(5-(5-((7-(3-hydroxypropylthio)-4-isobutyl-2-methyl-1-oxo-1HShow More⌵

Mol. Formula:
C30H46N8O4S

M.W.:
614.82

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
183.18

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3818777

Name:
(S)-2-amino-N1-(5-(4-((7-(3-hydroxypropylthio)-4-isobutyl-2-methyl-1-oxo-1HShow More⌵

Mol. Formula:
C34H48N8O4S

M.W.:
664.88

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
183.18

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3818150

Name:
(S)-2-amino-3-(4-(5-(4-((7-(3-hydroxypropylthio)-4-isobutyl-2-methyl-1-oxo-Show More⌵

Mol. Formula:
C39H44N4O5S

M.W.:
680.87

26 activity values

11 unique targets

Type:
Small molecule

AlogP:
5.77

Polar Surface Area:
132.60

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3818851

Name:
(S)-2-amino-N1-(5-(4-((7-(3-hydroxypropylthio)-4-isobutyl-2-methyl-1-oxo-1HShow More⌵

Mol. Formula:
C35H44N6O4S

M.W.:
644.84

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
158.26

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3817902

Name:
6-((4-bromonaphthalen-1-yl)methyl)-7-(3-hydroxypropylthio)-4-isobutyl-2-metShow More⌵

Mol. Formula:
C25H28BrN3O2S

M.W.:
514.49

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.37

Polar Surface Area:
60.05

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3582501

Name:
2-cyano-3-(2-methoxy-4-(piperidin-1-yl)phenyl)acrylic acid

Mol. Formula:
C16H18N2O3

M.W.:
286.33

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
73.56

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3335793

Name:
(S)-5-(4-hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-(Show More⌵

Mol. Formula:
C21H24F3N5O5S

M.W.:
515.51

Type:
Small molecule

AlogP:
2.12

Polar Surface Area:
122.45

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3326258

Name:
1-isobutyl-3-methyl-7-(naphthalene-1-ylmethyl)-1,5-dihydropteridine-2,4,6(3Show More⌵

Mol. Formula:
C22H22N4O3

M.W.:
390.44

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
89.75

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3326257

Name:
5-(3-hydropropyl)-1-isobutyl-3-methyl-7-(naphthalene-1-ylmethyl)-1,5-dihydrShow More⌵

Mol. Formula:
C25H28N4O3

M.W.:
432.52

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
78.89

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3326256

Name:
5-(4-hydroxybutyl)-1-isobutyl-3-methyl-7-(naphthalene-1-ylmethyl)-1,5-dihydShow More⌵

Mol. Formula:
C26H30N4O4

M.W.:
462.55

Type:
Small molecule

AlogP:
2.43

Polar Surface Area:
99.12

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3326255

Name:
5-(5-hydroxypentyl)-1-isobutyl-3-methyl-7-(naphthalene-1-ylmethyl)-1,5-dihyShow More⌵

Mol. Formula:
C27H32N4O4

M.W.:
476.58

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.82

Polar Surface Area:
99.12

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS