Compounds

Type:
Small molecule

AlogP:
5.77

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1091626

Name:
4-[4-(1-Ethyl-6-methyl-1,2,3,6-tetrahydropyridin-4
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Mol. Formula:
C23H24FN3

M.W.:
361.46

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1091625

Name:
4-[2-(4-Fluorophenyl)-4-(6-methyl-1,2,3,6-tetrahyd
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Mol. Formula:
C21H20FN3

M.W.:
333.41

2 activity values

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
40.71

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1089567

Name:
4-[4-(1,2-Dimethyl-1,2,3,6-tetrahydropyridin-4-yl)
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Mol. Formula:
C22H22FN3

M.W.:
347.44

2 activity values

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1093835

Name:
4-[-4-(1,6-Dimethyl-1,2,3,6-tetrahydropyridin-4-yl
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Mol. Formula:
C22H22FN3

M.W.:
347.44

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1091637

Name:
4-[2-(4-Fluorophenyl)-4-(1,2,2,6,6-pentamethyl-1,2
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Mol. Formula:
C25H28FN3

M.W.:
389.52

Type:
Small molecule

AlogP:
6.16

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1093837

Name:
4-[4-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-2-(
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Mol. Formula:
C27H24FN3

M.W.:
409.51

3 activity values

Type:
Small molecule

AlogP:
6.17

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA1088994

Name:
4-[4-(1-tert-Butyl-1,2,3,6-tetrahydropyridin-4-yl)
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Mol. Formula:
C24H26FN3

M.W.:
375.49

3 activity values

Type:
Small molecule

AlogP:
5.77

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA1093836

Name:
4-[2-(4-Fluorophenyl)-4-(1-octyl-1,2,3,6-tetrahydr
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Mol. Formula:
C28H34FN3

M.W.:
431.60

Type:
Small molecule

AlogP:
7.33

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA1092617

Name:
4-[2-(4-Fluorophenyl)-4-(1-propyl-1,2,3,6-tetrahyd
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Mol. Formula:
C23H24FN3

M.W.:
361.46

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1092616

Name:
4-{2-(4-fluorophenyl)-4-[1-(propan-2-yl)-1,2,3,6-t
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Mol. Formula:
C23H24FN3

M.W.:
361.46

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1093563

Name:
4-[4-(1-Ethyl-1,2,3,6-tetrahydropyridin-4-yl)-2-(4
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Mol. Formula:
C22H22FN3

M.W.:
347.44

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1093562

Name:
4-[2-(4-Fluorophenyl)-4-(1-methyl-1,2,3,6-tetrahyd
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Mol. Formula:
C21H20FN3

M.W.:
333.41

5 activity values

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1085742

Name:
1-(4-amino-2-((ethylamino)methyl)-1H-imidazo[4,5-c
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Cas Number:
1020412-43-4

Mol. Formula:
C17H23N5O

M.W.:
313.40

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
88.99

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4791078

Name:
3-(Pyridin-4-yl)-1-tosyl-1H-1,2,4-triazol-5-amine

Mol. Formula:
C14H13N5O2S

M.W.:
315.36

Type:
Unknown

AlogP:
1.98

Polar Surface Area:
100.63

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4756713

Name:
(5-Amino-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl)(c
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Mol. Formula:
C14H17N5O

M.W.:
271.32

Type:
Unknown

AlogP:
2.39

Polar Surface Area:
83.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA5195095

Name:
Eritoran

Mol. Formula:
C65H122N2O20P2

M.W.:
1313.63

1 activity values

1 unique targets

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4755409

Name:
(5-Amino-3-(phenylamino)-1H-1,2,4-triazol-1-yl)(ph
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Mol. Formula:
C15H13N5O

M.W.:
279.30

Type:
Unknown

AlogP:
2.80

Polar Surface Area:
82.70

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4797183

Name:
N-(3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl)benzamid
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Mol. Formula:
C14H11N5O

M.W.:
265.28

Type:
Unknown

AlogP:
2.12

Polar Surface Area:
83.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4748586

Name:
(5-Amino-3-(pyridin-3-ylamino)-1H-1,2,4-triazol-1-
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Mol. Formula:
C14H12N6O

M.W.:
280.29