Compounds

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
117.77

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4540519

Name:
3-((1H-benzo[d]imidazol-1-yl)methyl)-6-(furan-2-yl
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Mol. Formula:
C15H10N6OS

M.W.:
322.35

Type:
Unknown

AlogP:
2.84

Polar Surface Area:
74.04

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4539274

Name:
isopropyl 1'-((5-bromo-1-(3-hydroxypropyl)-1H-benz
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Mol. Formula:
C25H27BrN4O4

M.W.:
527.42

2 activity values

2 unique targets

Type:
Unknown

AlogP:
3.83

Polar Surface Area:
87.90

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4538405

Name:
1'-[[5-chloro-1-(2-methylsulfonylethyl)indol-2-yl]
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Mol. Formula:
C21H20ClN3O3S

M.W.:
429.93

9 activity values

4 unique targets

Type:
Unknown

AlogP:
3.31

Polar Surface Area:
72.27

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4537877

Name:
1'-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]indol-
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Mol. Formula:
C22H20ClN3O3S

M.W.:
441.94

Type:
Unknown

AlogP:
3.63

Polar Surface Area:
72.27

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4522047

Name:
N-((R)-2-((S)-3-amino-7-(4-fluorophenyl)-3-methyl-
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Mol. Formula:
C27H28F4N4O5

M.W.:
564.54

2 activity values

2 unique targets

Type:
Unknown

AlogP:
3.05

Polar Surface Area:
138.96

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4521736

Name:
1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl
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Mol. Formula:
C22H22ClN3O3S

M.W.:
443.96

Type:
Unknown

AlogP:
3.70

Polar Surface Area:
72.27

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4520739

Name:
methyl 1'-((7-methyl-4-(pyrimidin-5-yl)isoquinolin
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Mol. Formula:
C27H23N5O3

M.W.:
465.51

Type:
Unknown

AlogP:
3.87

Polar Surface Area:
88.52

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4558148

Name:
1'-[[5-chloro-1-[2-(methylsulfonimidoyl)ethyl]indo
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Mol. Formula:
C21H21ClN4O2S

M.W.:
428.95

Type:
Unknown

AlogP:
3.94

Polar Surface Area:
79.05

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4529148

Name:
1'-[[7-chloro-1-(2-methylsulfonylethyl)indol-2-yl]
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Mol. Formula:
C21H20ClN3O3S

M.W.:
429.93

Type:
Unknown

AlogP:
3.31

Polar Surface Area:
72.27

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4528752

Name:
N-((S)-1-(5-((S)-3-aminopyrrolidin-1-yl)-6-methylp
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Mol. Formula:
C25H35N7O3S

M.W.:
513.67

Type:
Unknown

AlogP:
2.73

Polar Surface Area:
125.93

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4526386

Name:
1'-[[1-(2-methylsulfonylethyl)indol-2-yl]methyl]sp
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Mol. Formula:
C21H21N3O3S

M.W.:
395.48

Type:
Unknown

AlogP:
2.66

Polar Surface Area:
72.27

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4516746

Name:
1'-[[1-(2-methylsulfonylethyl)-4-(trifluoromethyl)
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Mol. Formula:
C22H20F3N3O3S

M.W.:
463.48

Type:
Unknown

AlogP:
3.68

Polar Surface Area:
72.27

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4546731

Name:
1'-[[5-chloro-1-(1,1-dioxothiolan-3-yl)benzimidazo
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Mol. Formula:
C21H19ClN4O3S

M.W.:
442.93

Type:
Unknown

AlogP:
3.02

Polar Surface Area:
85.16

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4745374

Name:
2-(4-chloro-1H-indol-3-ylthio)-N-(2-ethoxyphenyl)a
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Mol. Formula:
C18H17ClN2O2S

M.W.:
360.87

10 activity values

6 unique targets

Type:
Unknown

AlogP:
4.95

Polar Surface Area:
54.12

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4745312

Name:
1-Morpholino-2-((2-(pyrrolidin-1-yl)quinolin-8-yl)
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Mol. Formula:
C19H23N3O3

M.W.:
341.41

2 activity values

2 unique targets

Type:
Unknown

AlogP:
2.07

Polar Surface Area:
54.90

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4745288

Name:
N-benzyl-2-((2-(piperidin-1-yl)quinolin-8-yl)oxy)a
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Mol. Formula:
C23H25N3O2

M.W.:
375.47

Type:
Unknown

AlogP:
3.92

Polar Surface Area:
54.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4744107

Name:
N-(4-fluorobenzyl)-2-((2-(pyrrolidin-1-yl)quinolin
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Cas Number:
921853-27-2

Mol. Formula:
C22H22FN3O2

M.W.:
379.44

4 activity values

Type:
Unknown

AlogP:
3.67

Polar Surface Area:
54.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4743910

Name:
N-(3-methoxybenzyl)-2-((2-(pyrrolidin-1-yl)quinoli
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Mol. Formula:
C23H25N3O3

M.W.:
391.47

4 activity values