Compounds

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
86.33

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3960649

Name:
N,N'-((3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,
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Mol. Formula:
C40H54N4O6

M.W.:
686.89

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
117.28

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3951954

Name:
2-(N-((3S,3aR,6R,6aS)-6-(benzyloxy)hexahydrofuro[3
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Mol. Formula:
C31H39FN2O5

M.W.:
538.66

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
77.10

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3943212

Name:
2-(N-((3S,3aR,6R,6aS)-6-(benzyloxy)hexahydrofuro[3
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Mol. Formula:
C31H40N2O6

M.W.:
536.67

6 activity values

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
97.33

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3936139

Name:
2,2'-((3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,
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Mol. Formula:
C42H56F2N4O6

M.W.:
750.93

Type:
Small molecule

AlogP:
5.40

Polar Surface Area:
117.28

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3934252

Name:
2,2'-((3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,
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Mol. Formula:
C44H62N4O8

M.W.:
775.00

Type:
Small molecule

AlogP:
5.14

Polar Surface Area:
135.74

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3929439

Name:
(3S,3aR,6R,6aS)-6-(benzyloxy)hexahydrofuro[3,2-b]f
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Mol. Formula:
C48H64N6O11

M.W.:
901.07

Type:
Small molecule

AlogP:
6.14

Polar Surface Area:
204.45

HBA:
11

HBD:
4

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA3902498

Name:
(2R,15R)-2-[(1-Amino-4-fluoroisoquinolin-6-yl)amin
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Mol. Formula:
C33H34FN5O5S

M.W.:
631.73

48 activity values

18 unique targets

Type:
Small molecule

AlogP:
5.68

Polar Surface Area:
143.72

HBA:
8

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3902017

Name:
N,N'-(1,1'-((3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]fu
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Mol. Formula:
C42H46N4O6

M.W.:
702.85

Type:
Small molecule

AlogP:
5.00

Polar Surface Area:
117.28

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3901491

Name:
2,2'-((3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,
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Mol. Formula:
C42H58N4O8

M.W.:
746.95

Type:
Small molecule

AlogP:
4.53

Polar Surface Area:
157.74

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3891631

Name:
N-((3S,3aR,6R,6aS)-6-(benzyloxy)hexahydrofuro[3,2-
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Mol. Formula:
C30H38N2O5

M.W.:
506.64

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
77.10

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3770794

Name:
diphenyl 4-guanidinophenethylphosphonate

Mol. Formula:
C21H22N3O3P

M.W.:
395.40

14 activity values

10 unique targets

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
97.43

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3771081

Name:
diphenyl 4-guanidinobenzylphosphonate

Mol. Formula:
C20H20N3O3P

M.W.:
381.37

14 activity values

10 unique targets

Type:
Small molecule

AlogP:
4.84

Polar Surface Area:
97.43

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3769636

Name:
benzyl (diphenoxyphosphoryl)(4-hydroxyphenyl)methy
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Mol. Formula:
C27H24NO6P

M.W.:
489.46

11 activity values

10 unique targets

Type:
Small molecule

AlogP:
6.67

Polar Surface Area:
94.09

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA2171751

Name:
(S)-4-((S)-2-((S)-1-((S)-2-((S)-2-((R)-2-acetamido
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Mol. Formula:
C42H60N8O9

M.W.:
820.99

Type:
Protein

AlogP:
0.43

Polar Surface Area:
272.22

HBA:
9

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2171750

Name:
cis/trans-(S)-2-((S)-2-((S)-3-(4-aminocyclohexyl)-
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Mol. Formula:
C26H42N8O5

M.W.:
546.67

Type:
Small molecule

AlogP:
-1.67

Polar Surface Area:
238.54

HBA:
7

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2171749

Name:
(S)-2-((S)-2-{(S)-2-[(S)-2-[(S)-2-(2-Amino-benzoyl
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Mol. Formula:
C48H67N15O12

M.W.:
1046.16

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2011750

Name:
4,4'-(1,4-phenylenebis(methylene))bis(oxy)bis(3-io
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Mol. Formula:
C22H20I2N4O2

M.W.:
626.24

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
118.20

HBA:
4

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA2011749

Name:
4,4'-(pentane-1,5-diylbis(oxy))bis(3,5-dibromobenz
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Cas Number:
744195-64-0

Mol. Formula:
C19H20Br4N4O2

M.W.:
656.01