Compounds

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
82.70

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3735431

Name:
1-Ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)thi
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Mol. Formula:
C11H14N4O2S

M.W.:
266.33

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.77

Polar Surface Area:
90.04

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3736321

Name:
1-{1-(5-Bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)
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Mol. Formula:
C21H20BrN7O3

M.W.:
498.34

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
126.96

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3735238

Name:
1-[1-(5-Bromopyrimidin-2-yl)-6-(1-methyl-2-oxo-1,2
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Mol. Formula:
C20H18BrN7O2

M.W.:
468.32

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
106.73

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3735435

Name:
1-Ethyl-3-[1-(5-ethylpyrimidin-2-yl)-6-(1-methyl-2
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Mol. Formula:
C22H23N7O2

M.W.:
417.47

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
106.73

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3735875

Name:
1-[1-(5-Chloropyrimidin-2-yl)-6-(1-methyl-2-oxo-1,
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Mol. Formula:
C20H18ClN7O2

M.W.:
423.86

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
106.73

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3736056

Name:
1-Ethyl-3-[6-(1-methyl-2-oxo-1,2-dihydropyridin-4-
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Mol. Formula:
C21H21N7O2

M.W.:
403.45

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
106.73

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3735577

Name:
1-Ethyl-3-[6-(1-methyl-2-oxo-1,2-dihydropyridin-4-
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Mol. Formula:
C20H19N7O2

M.W.:
389.42

Type:
Small molecule

AlogP:
2.32

Polar Surface Area:
106.73

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3735341

Name:
N-Cyclopropyl-1-[3-(3-ethylureido)-1-(pyrimidin-2-
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Mol. Formula:
C21H21N9O2

M.W.:
431.46

Type:
Small molecule

AlogP:
2.03

Polar Surface Area:
131.65

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3735112

Name:
1-[1-(5-Chloropyrimidin-2-yl)-6-(2-fluoropyridin-3
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Mol. Formula:
C19H15ClFN7O

M.W.:
411.83

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
97.62

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3736376

Name:
1-[1-(5-Chloropyrimidin-2-yl)-6-(2-cyanopyrimidin-
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Mol. Formula:
C19H14ClN9O

M.W.:
419.84

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
134.30

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3735188

Name:
1-[1-Acryloyl-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]py
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Mol. Formula:
C18H17N5O2

M.W.:
335.37

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
88.91

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3736233

Name:
1-Ethyl-3-[1-picolinoyl-6-(pyridin-3-yl)-1H-pyrrol
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Mol. Formula:
C21H18N6O2

M.W.:
386.42

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
101.80

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3734950

Name:
1-Ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-(py
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Mol. Formula:
C20H22N6O2

M.W.:
378.44

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
92.15

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3735006

Name:
1-Ethyl-3-[1-(1-methylpiperidin-4-yl)-6-(pyridin-3
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Mol. Formula:
C21H26N6O

M.W.:
378.48

Type:
Small molecule

AlogP:
3.51

Polar Surface Area:
75.08

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3735216

Name:
1-[1-Cyclohexyl-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]
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Mol. Formula:
C21H25N5O

M.W.:
363.47

Type:
Small molecule

AlogP:
4.74

Polar Surface Area:
71.84

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3736504

Name:
1-[1-(Cyclohex-2-en-1-yl)-6-(pyridin-3-yl)-1H-pyrr
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Mol. Formula:
C21H23N5O

M.W.:
361.45

Type:
Small molecule

AlogP:
4.52

Polar Surface Area:
71.84

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3735073

Name:
1-[1-(2,3-Dihydroxypropyl)-6-(pyridin-3-yl)-1H-pyr
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Mol. Formula:
C18H21N5O3

M.W.:
355.40

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
112.30

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3735055

Name:
1-[1-Allyl-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyrid
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Mol. Formula:
C18H19N5O

M.W.:
321.38

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
71.84

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3735471

Name:
1-Ethyl-3-[1-(2-methoxyethyl)-6-(pyridin-3-yl)-1H-
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Mol. Formula:
C18H21N5O2

M.W.:
339.40