Compounds

ALA5266825

Name:
(2aS,2a1S,5S,5aR,6S,9aR)-8-(2-(1H-indol-3-yl)ethyl)-2a-isopropyl-2-tosyldodShow More⌵

Mol. Formula:
C31H39N3O4S

M.W.:
549.74

Type:
---

AlogP:
3.96

Polar Surface Area:
85.87

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5266706

Name:
(2-amino-4-fluorophenyl)((2aS,2a1S,5S,5aR,6S,9aR)-5-hydroxy-2a-isopropyl-2-Show More⌵

Mol. Formula:
C28H34FN3O5S

M.W.:
543.66

Type:
---

AlogP:
2.80

Polar Surface Area:
113.17

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA5266576

Name:
benzyl (Z,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methylisoxShow More⌵

Mol. Formula:
C35H48N6O8

M.W.:
680.80

Type:
---

AlogP:
2.08

Polar Surface Area:
197.83

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA5266486

Name:
Arbidol

Mol. Formula:
C22H27BrN2O3S

M.W.:
479.44

Type:
---

AlogP:
4.47

Polar Surface Area:
53.01

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5266148

Name:
benzyl ((S)-1-(((S)-1,2-dioxo-1-((pyridin-2-ylmethyl)amino)hexan-3-yl)aminoShow More⌵

Mol. Formula:
C26H34N4O5

M.W.:
482.58

Type:
---

AlogP:
2.89

Polar Surface Area:
126.49

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA5266074

Name:
4-((2aS,2a1S,5S,5aR,6S,9aR)-5-hydroxy-2a-isopropyl-2-tosyldecahydro-6,9a-epShow More⌵

Mol. Formula:
C27H36N4O6S

M.W.:
544.67

Type:
---

AlogP:
1.60

Polar Surface Area:
114.20

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

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

ALA5276038

Name:
(2aS,2a1S,5aS,6S,9aR)-8-benzyl-2a-isopropyl-2-tosyldecahydro-6,9a-epoxyazepShow More⌵

Mol. Formula:
C28H34N2O4S

M.W.:
494.66

Type:
---

AlogP:
3.64

Polar Surface Area:
66.92

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5275584

Name:
2-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-N-[4-(N-(pyrimiShow More⌵

Mol. Formula:
C19H18N8O5S

M.W.:
470.47

Type:
---

AlogP:
-0.34

Polar Surface Area:
162.87

HBA:
11

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA5275122

Name:
6-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

ALA5273961

Name:
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]aceShow More⌵

Mol. Formula:
C34H58N10O10

M.W.:
766.90

Type:
---

AlogP:
-3.61

Polar Surface Area:
310.19

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA5306001

Name:
Mardepodect (hydrochloride)

Mol. Formula:
C25H21ClN4O

M.W.:
428.92

Type:
---

AlogP:
5.28

Polar Surface Area:
52.83

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS