Compounds

Type:
Small molecule

AlogP:
0.46

Polar Surface Area:
241.32

HBA:
8

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA1160574

Name:
2-((S)-1-{(S)-4-Guanidino-1-[(S)-2-(1H-indol-2-yl)
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Mol. Formula:
C36H51N7O6

M.W.:
677.85

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
214.02

HBA:
7

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA1160570

Name:
2-{(S)-1-[(S)-4-Guanidino-1-((S)-1-methoxycarbonyl
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Mol. Formula:
C31H52N6O6

M.W.:
604.79

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
198.23

HBA:
7

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA1160569

Name:
2-{(S)-1-[(S)-4-Guanidino-1-((S)-1-methoxycarbonyl
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Mol. Formula:
C35H52N6O6

M.W.:
652.84

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
198.23

HBA:
7

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA1160566

Name:
2-{(S)-1-[(S)-4-Guanidino-1-((S)-1-methoxycarbonyl
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Mol. Formula:
C31H52N6O6

M.W.:
604.79

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
198.23

HBA:
7

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA4218730

Name:
(1R,4aS,10aR)-7-isopropyl-N-((S)-1-(3-methoxypheny
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Mol. Formula:
C52H60N4O7S

M.W.:
885.14

Type:
Small molecule

AlogP:
8.73

Polar Surface Area:
151.93

HBA:
7

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA4216220

Name:
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-N-((S)-1-o
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Mol. Formula:
C50H56N4O5S

M.W.:
825.09

Type:
Small molecule

AlogP:
8.71

Polar Surface Area:
133.47

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4216154

Name:
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-N-((S)-1-o
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Mol. Formula:
C52H60N4O5S

M.W.:
853.14

Type:
Small molecule

AlogP:
9.33

Polar Surface Area:
133.47

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4215930

Name:
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-N-((R)-1-o
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Mol. Formula:
C52H60N4O5S

M.W.:
853.14

Type:
Small molecule

AlogP:
9.33

Polar Surface Area:
133.47

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4215396

Name:
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-N-((S)-1-o
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Mol. Formula:
C52H60N4O5S

M.W.:
853.14

27 activity values

Type:
Small molecule

AlogP:
9.33

Polar Surface Area:
133.47

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4215193

Name:
(4bS,8R,8aR)-8-((S)-1-(2-fluorophenylamino)-1-oxo-
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Mol. Formula:
C35H41FN2O5S

M.W.:
620.79

Type:
Small molecule

AlogP:
6.57

Polar Surface Area:
112.57

HBA:
4

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4214716

Name:
(1R,4aS,10aR)-N-((R)-1-(3-chloro-4-fluorophenylami
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Mol. Formula:
C50H52Cl2F2N4O5S

M.W.:
929.96

Type:
Small molecule

AlogP:
10.30

Polar Surface Area:
133.47

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4214656

Name:
(4bS,8R,8aR)-8-((R)-1-(2-bromophenylamino)-1-oxo-3
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Mol. Formula:
C35H41BrN2O5S

M.W.:
681.69

Type:
Small molecule

AlogP:
7.20

Polar Surface Area:
112.57

HBA:
4

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4214436

Name:
(1R,4aS,10aR)-7-isopropyl-N-((S)-1-(2-methoxypheny
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Mol. Formula:
C52H60N4O7S

M.W.:
885.14

Type:
Small molecule

AlogP:
8.73

Polar Surface Area:
151.93

HBA:
7

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA4213804

Name:
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-N-((R)-1-o
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Mol. Formula:
C52H60N4O5S

M.W.:
853.14

Type:
Small molecule

AlogP:
9.33

Polar Surface Area:
133.47

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4212449

Name:
(1R,4aS,10aR)-N-((R)-1-(2-fluorophenylamino)-1-oxo
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Mol. Formula:
C50H54F2N4O5S

M.W.:
861.07

Type:
Small molecule

AlogP:
8.99

Polar Surface Area:
133.47

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4211771

Name:
(1R,4aS,10aR)-N-((S)-1-(3-bromophenylamino)-1-oxo-
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Mol. Formula:
C50H54Br2N4O5S

M.W.:
982.88

Type:
Small molecule

AlogP:
10.24

Polar Surface Area:
133.47

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4211708

Name:
(1R,4aS,10aR)-7-isopropyl-N-((R)-1-(2-methoxypheny
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Mol. Formula:
C52H60N4O7S

M.W.:
885.14

Type:
Small molecule

AlogP:
8.73

Polar Surface Area:
151.93

HBA:
7

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA4211700

Name:
(4bS,8R,8aR)-2-isopropyl-8-((R)-1-(2-methoxyphenyl
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Mol. Formula:
C36H44N2O6S

M.W.:
632.82

Type:
Small molecule

AlogP:
6.44

Polar Surface Area:
121.80

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4211258

Name:
(1R,4aS,10aR)-7-isopropyl-N-((R)-1-(3-methoxypheny
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Mol. Formula:
C52H60N4O7S

M.W.:
885.14