Compounds

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
54.88

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA348810

Name:
N-(3-Pyridin-2-yl-isoquinolin-1-yl)-propionamide

Mol. Formula:
C17H15N3O

M.W.:
277.33

Type:
Small molecule

AlogP:
3.65

Polar Surface Area:
54.88

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA163294

Name:
2-Ethyl-hexanoic acid (3-pyridin-2-yl-isoquinolin-
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Mol. Formula:
C22H25N3O

M.W.:
347.46

Type:
Small molecule

AlogP:
5.45

Polar Surface Area:
54.88

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA164156

Name:
2,2-Dimethyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-p
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Mol. Formula:
C19H19N3O

M.W.:
305.38

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
54.88

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA161745

Name:
Decanoic acid (3-pyridin-2-yl-isoquinolin-1-yl)-am
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Mol. Formula:
C24H29N3O

M.W.:
375.52

Type:
Small molecule

AlogP:
6.38

Polar Surface Area:
54.88

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA144732

Name:
N-(3-Pyridin-2-yl-isoquinolin-1-yl)-pyrazine-2-car
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Mol. Formula:
C19H14N6

M.W.:
326.36

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
87.44

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA144665

Name:
N-(3-Pyridin-2-yl-isoquinolin-1-yl)-benzamidine

Mol. Formula:
C22H18N4

M.W.:
338.41

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
61.66

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA357474

Name:
N-(3-Pyridin-2-yl-isoquinolin-1-yl)-isonicotinamid
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Mol. Formula:
C20H15N5

M.W.:
325.38

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
74.55

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA144514

Name:
N-(3-Pyridin-2-yl-isoquinolin-1-yl)-pyridine-2-car
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Cas Number:
118112-10-0

Mol. Formula:
C20H15N5

M.W.:
325.38

103 activity values

90 unique targets

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
74.55

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA148386

Name:
N-(3-Pyridin-2-yl-isoquinolin-1-yl)-pyrimidine-2-c
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Mol. Formula:
C19H14N6

M.W.:
326.36

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
87.44

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA148401

Name:
4,6-Dimethyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-p
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Mol. Formula:
C21H18N6

M.W.:
354.42

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
87.44

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA145174

Name:
N-Pyridin-2-yl-pyridine-2-carboxamidine

Mol. Formula:
C11H10N4

M.W.:
198.23

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
61.66

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA147918

Name:
6-Methyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-pyrid
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Mol. Formula:
C21H17N5

M.W.:
339.40

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
74.55

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA343851

Name:
2-Methyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-isoni
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Mol. Formula:
C21H17N5

M.W.:
339.40

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
74.55

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA128715

Name:
2,5-Dimethyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-b
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Mol. Formula:
C23H19N3O

M.W.:
353.43

5 activity values

Type:
Small molecule

AlogP:
5.17

Polar Surface Area:
54.88

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA127383

Name:
3,4-Dimethyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-b
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Mol. Formula:
C23H19N3O

M.W.:
353.43

6 activity values

Type:
Small molecule

AlogP:
5.17

Polar Surface Area:
54.88

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA440339

Name:
4-Chloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benza
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Mol. Formula:
C21H14ClN3O

M.W.:
359.82

6 activity values

Type:
Small molecule

AlogP:
5.20

Polar Surface Area:
54.88

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA339261

Name:
4-Methyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benza
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Cas Number:
112575-49-2

Mol. Formula:
C22H17N3O

M.W.:
339.40

6 activity values

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
54.88

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA131532

Name:
3,4-Dichloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-b
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Mol. Formula:
C21H13Cl2N3O

M.W.:
394.26

5 activity values

Type:
Small molecule

AlogP:
5.86

Polar Surface Area:
54.88

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA339097

Name:
4-Chloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benza
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Mol. Formula:
C21H15ClN4

M.W.:
358.83

5 activity values