Compounds

Type:
Small molecule

AlogP:
2.90

Polar Surface Area:
79.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3216984

Name:
(E)-3-[1-(3-Dimethylamino-2,2-dimethylpropyl)-2-(2
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Mol. Formula:
C22H36Cl2N4O2

M.W.:
459.46

16 activity values

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
70.39

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3216905

Name:
N-hydroxy-3-(2-phenethyl-1-(2-(piperidin-1-yl)ethy
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Mol. Formula:
C25H32Cl2N4O2

M.W.:
491.46

5 activity values

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
70.39

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3216673

Name:
3-(1-(2-(diethylamino)ethyl)-2-phenethyl-1H-benzo[
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Mol. Formula:
C24H32Cl2N4O2

M.W.:
479.45

5 activity values

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
70.39

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3216532

Name:
(E)-3-[1-(2-Ethylaminoethyl)-2-hexyl-1H-benzimidaz
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Mol. Formula:
C20H32Cl2N4O2

M.W.:
431.41

14 activity values

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
79.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3216230

Name:
3-(1-(3-(dimethylamino)-2,2-dimethylpropyl)-2-phen
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Mol. Formula:
C25H34Cl2N4O2

M.W.:
493.48

5 activity values

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
70.39

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3215869

Name:
(E)-3-[1-(2-Dimethylaminoethyl)-2-hexyl-1H-benzimi
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Mol. Formula:
C20H32Cl2N4O2

M.W.:
431.41

16 activity values

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
70.39

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2441187

Name:
2-[N-(3-Methylbenzoyl)amino]-4-(pyridin-2-yl)thiaz
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Mol. Formula:
C16H13N3OS

M.W.:
295.37

7 activity values

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
54.88

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2441158

Name:
2-[N-(4-Bromobenzoyl)amino]-4-(pyridin-2-yl)thiazo
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Mol. Formula:
C15H10BrN3OS

M.W.:
360.24

12 activity values

9 unique targets

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
54.88

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2441157

Name:
2-[N-(3-Bromobenzoyl)amino]-4-(pyridin-2-yl)thiazo
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Mol. Formula:
C15H10BrN3OS

M.W.:
360.24

16 activity values

11 unique targets

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
54.88

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2436583

Name:
8-(tetrahydro-2H-pyran-4-carbonyl)-N-(4-(trifluoro
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Mol. Formula:
C22H28F3N3O4

M.W.:
455.48

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
71.11

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2436582

Name:
8-(tetrahydrofuran-3-carbonyl)-N-(4-(trifluorometh
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Mol. Formula:
C21H26F3N3O4

M.W.:
441.45

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
71.11

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2436571

Name:
N-(2,4-dichlorophenyl)-8-(2,6-difluorobenzoyl)-2,8
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Mol. Formula:
C22H21Cl2F2N3O2

M.W.:
468.33

Type:
Small molecule

AlogP:
5.43

Polar Surface Area:
52.65

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2436568

Name:
N-(4-chloro-3-(trifluoromethyl)phenyl)-8-(2,6-difl
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Mol. Formula:
C23H21ClF5N3O2

M.W.:
501.88

Type:
Small molecule

AlogP:
5.80

Polar Surface Area:
52.65

HBA:
2

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2436567

Name:
8-(2,6-difluorobenzoyl)-N-(3-(2,2,2-trifluoroethox
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Mol. Formula:
C24H24F5N3O3

M.W.:
497.46

Type:
Small molecule

AlogP:
5.07

Polar Surface Area:
61.88

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2436562

Name:
N-(4-chlorophenyl)-8-(2,6-difluorobenzoyl)-2,8-dia
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Mol. Formula:
C22H22ClF2N3O2

M.W.:
433.89

Type:
Small molecule

AlogP:
4.78

Polar Surface Area:
52.65

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2436560

Name:
8-(2,6-difluorobenzoyl)-N-(4-methoxyphenyl)-2,8-di
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Mol. Formula:
C23H25F2N3O3

M.W.:
429.47

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
61.88

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2436227

Name:
(2S)-N-((3S)-5-((2-cyano-1-(2-cyanophenyl)-1H-indo
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Mol. Formula:
C34H32N6O4

M.W.:
588.67

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
132.41

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2436225

Name:
(S)-N-((3S,4S)-5-Acetyl-7-cyano-1-((2-methoxynapht
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Mol. Formula:
C29H32ClN5O4

M.W.:
550.06

17 activity values

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
114.77

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2426615

Name:
2-Benzyloxy-5-(4-fluoro-phenyl)-6,7-dihydro-5H-thi
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Mol. Formula:
C19H15FN2O2S

M.W.:
354.41