Compounds

ALA5272446

Name:
(2aS,2a1S,5S,5aR,6S,9aR)-2a-isopropyl-8-methyl-5-(pyrimidin-2-yloxy)-2-tosyShow More⌵

Mol. Formula:
C26H34N4O4S

M.W.:
498.65

Type:
---

AlogP:
2.74

Polar Surface Area:
84.86

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5270992

Name:
2-((3-fluorophenyl)amino)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Mol. Formula:
C16H11FN2O3

M.W.:
298.27

Type:
---

AlogP:
3.11

Polar Surface Area:
82.19

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5270848

Name:
7-chloro-2-((3-fluorophenyl)amino)-4-oxo-1,4-dihydroquinoline-3-carboxylic Show More⌵

Mol. Formula:
C16H10ClFN2O3

M.W.:
332.72

Type:
---

AlogP:
3.76

Polar Surface Area:
82.19

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5270532

Name:
7-chloro-2-((3-(dimethylamino)propyl)amino)-4-oxo-1,4-dihydroquinoline-3-caShow More⌵

Mol. Formula:
C15H18ClN3O3

M.W.:
323.78

Type:
---

AlogP:
2.24

Polar Surface Area:
85.43

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA5269919

Name:
(5-aminopyridin-2-yl)((2aS,2a1S,5S,5aR,6S,9aR)-5-hydroxy-2a-isopropyl-2-tosShow More⌵

Mol. Formula:
C27H34N4O5S

M.W.:
526.66

Type:
---

AlogP:
2.05

Polar Surface Area:
126.06

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5269876

Name:
4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimido[2,1-f]purin-Show More⌵

Mol. Formula:
C16H16N6O5S

M.W.:
404.41

Type:
---

AlogP:
-0.37

Polar Surface Area:
145.45

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5269701

Name:
methyl 7-chloro-2-(methylsulfinyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

Mol. Formula:
C12H10ClNO4S

M.W.:
299.74

Type:
---

AlogP:
1.71

Polar Surface Area:
82.22

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5269515

Name:
((2aS,2a1S,5S,5aR,6S,9aR)-5-hydroxy-2a-isopropyl-2-tosyldecahydro-6,9a-epoxShow More⌵

Mol. Formula:
C26H32N2O5S2

M.W.:
516.69

Type:
---

AlogP:
3.14

Polar Surface Area:
87.15

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5268979

Name:
Ebselen

Mol. Formula:
C15H15NO

M.W.:
225.29

Type:
---

AlogP:
3.27

Polar Surface Area:
20.31

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5268058

Name:
3-(((2aS,2a1S,5S,5aR,6S,9aR)-8-(3,5-dimethoxybenzyl)-2a-isopropyl-2-tosyldoShow More⌵

Mol. Formula:
C35H51N3O6S

M.W.:
641.88

Type:
---

AlogP:
4.43

Polar Surface Area:
80.78

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5267846

Name:
(2aR,2a1S,5S,5aR,6S,9aR)-8-benzyl-2a-isopropyl-2-tosyl-1,2,2a,2a1,5,5a,6,7,Show More⌵

Mol. Formula:
C28H34N2O4S

M.W.:
494.66

Type:
---

AlogP:
3.21

Polar Surface Area:
70.08

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5281974

Name:
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2RShow More⌵

Mol. Formula:
C184H260N40O50S

M.W.:
3864.40

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5281559

Name:
(2aS,2a1S,5aS,6S,9aR)-8-(benzo[d]thiazol-2-ylmethyl)-2a-isopropyl-2-tosyldeShow More⌵

Mol. Formula:
C29H33N3O4S2

M.W.:
551.73

Type:
---

AlogP:
4.25

Polar Surface Area:
79.81

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5280892

Name:
cyclopropyl((2aS,2a1S,5S,5aR,6S,9aR)-2a-isopropyl-5-(pyrimidin-2-yloxy)-2-tShow More⌵

Mol. Formula:
C29H36N4O5S

M.W.:
552.70

Type:
---

AlogP:
3.05

Polar Surface Area:
101.93

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5280790

Name:
3-(3-bromophenyl)-N-((S)-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)prShow More⌵

Mol. Formula:
C25H26BrN3O4

M.W.:
512.40

Type:
---

AlogP:
2.40

Polar Surface Area:
104.37

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA5280654

Name:
Remdesivir

Mol. Formula:
C27H35N6O7P

M.W.:
586.59

Type:
---

AlogP:
2.52

Polar Surface Area:
194.32

HBA:
12

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA5280423

Name:
(2aS,2a1S,5aS,6S,9aR)-2a-isopropyl-2-tosyldecahydro-6,9a-epoxyazepino[3,4,5Show More⌵

Mol. Formula:
C21H28N2O4S

M.W.:
404.53

Type:
---

AlogP:
1.73

Polar Surface Area:
75.71

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5278175

Name:
((2aS,2a1S,5S,5aR,6S,9aR)-5-((2-amino-6-methylpyrimidin-4-yl)oxy)-2a-isoproShow More⌵

Mol. Formula:
C31H37N5O5S2

M.W.:
623.80

Type:
---

AlogP:
3.90

Polar Surface Area:
127.95

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5278153

Name:
(2aR,2a1S,5aS,6S,9aR)-8-benzyl-2a-isopropyl-2-tosyl-2,2a,2a1,5a,6,7,8,9-octShow More⌵

Mol. Formula:
C28H32N2O4S

M.W.:
492.64

Type:
---

AlogP:
3.42

Polar Surface Area:
66.92

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5276303

Name:
6,7-difluoro-2-((3-fluorophenyl)amino)quinolin-4(1H)-one

Mol. Formula:
C15H9F3N2O

M.W.:
290.24

Type:
---

AlogP:
3.69

Polar Surface Area:
44.89

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS