Compounds

Type:
Small molecule

AlogP:
6.49

Polar Surface Area:
60.18

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA1093890

Name:
5-(2,6-dichlorobenzyl)-N-(4-((furan-3-ylmethoxy)me
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Mol. Formula:
C21H17Cl2N3O3

M.W.:
430.29

1 activity values

Type:
Small molecule

AlogP:
6.02

Polar Surface Area:
73.32

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA1090928

Name:
N-(4-(benzyloxymethyl)phenyl)-5-(2,6-dichlorobenzy
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Mol. Formula:
C23H19Cl2N3O2

M.W.:
440.33

1 activity values

Type:
Small molecule

AlogP:
6.43

Polar Surface Area:
60.18

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA1089646

Name:
3beta-O-[3'-Carboxybicyclo[2.2.1]hept-50-enecarbon
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Mol. Formula:
C39H56O6

M.W.:
620.87

Type:
Small molecule

AlogP:
8.16

Polar Surface Area:
100.90

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4547763

Name:
N-(4-chloro-3-(3-methylbut-2-enyloxy)phenyl)furo[2
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Mol. Formula:
C17H16ClN3O2

M.W.:
329.79

Type:
Unknown

AlogP:
4.96

Polar Surface Area:
60.18

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4546313

Name:
(3R,4R,5S)-3-(Adenin-9)-yl-4,5-bis(hydroxymethyl)-
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Mol. Formula:
C12H14IN5O2

M.W.:
387.18

4 unique targets

Type:
Unknown

AlogP:
0.50

Polar Surface Area:
110.08

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4756229

Name:
7-({1-[(1-benzylpiperidin-4-yl)methyl]-1H-1,2,3-tr
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Mol. Formula:
C26H28N4O3

M.W.:
444.54

8 activity values

Type:
Unknown

AlogP:
4.18

Polar Surface Area:
73.39

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4777383

Name:
N-[(1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-1H-1
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Mol. Formula:
C22H19ClN8

M.W.:
430.90

8 activity values

3 unique targets

Type:
Unknown

AlogP:
4.15

Polar Surface Area:
93.44

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5220892

Name:
4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino
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Mol. Formula:
C22H17N7O

M.W.:
395.43

Type:
---

AlogP:
4.28

Polar Surface Area:
133.53

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4795453

Name:
1-(4-benzylpiperazin-l-y1)-2-{4-[(quinazolin-4-yla
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Mol. Formula:
C24H26N8O

M.W.:
442.53

Type:
Unknown

AlogP:
2.18

Polar Surface Area:
92.07

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4795117

Name:
2[(1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-1H-1,
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Mol. Formula:
C22H17ClN6O2

M.W.:
432.87

Type:
Unknown

AlogP:
3.39

Polar Surface Area:
93.01

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4560338

Name:
N-(4-chloro-3-(3-methylbut-2-enyloxy)phenyl)pyrrol
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Mol. Formula:
C18H18ClN3O

M.W.:
327.82

Type:
Unknown

AlogP:
5.08

Polar Surface Area:
38.56

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4559077

Name:
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyq
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Mol. Formula:
C24H23N3O4

M.W.:
417.47

Type:
Unknown

AlogP:
2.80

Polar Surface Area:
79.81

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4558838

Name:
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4,6-dimeth
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Mol. Formula:
C24H25N3O5

M.W.:
435.48

Type:
Unknown

AlogP:
2.74

Polar Surface Area:
91.94

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4551765

Name:
(R)-1-(1H-benzo[d][1,2,3]triazol-5-yl)-2-(4-benzoy
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Mol. Formula:
C20H19N5O3

M.W.:
377.40

Type:
Unknown

AlogP:
1.51

Polar Surface Area:
99.26

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4785697

Name:
N-[(1-{2-[(2,7-dichloroquinolin-4-yl)amino]ethyl}-
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Mol. Formula:
C24H23ClN8O2

M.W.:
490.96

8 activity values

3 unique targets

Type:
Unknown

AlogP:
4.16

Polar Surface Area:
111.90

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4539272

Name:
(R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(naphth
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Mol. Formula:
C24H22N2O3

M.W.:
386.45

Type:
Unknown

AlogP:
3.40

Polar Surface Area:
57.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4536318

Name:
2-(3-(2-cyanovinyl)phenoxy)-4-(4-(methylthio)pyrim
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Mol. Formula:
C21H15N5OS

M.W.:
385.45

Type:
Unknown

AlogP:
5.14

Polar Surface Area:
94.62

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4533962

Name:
1-(4-benzoylpiperazin-1-yl)-2-(naphthalen-1-yl)eth
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Mol. Formula:
C23H20N2O3

M.W.:
372.42

Type:
Unknown

AlogP:
3.01

Polar Surface Area:
57.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4533029

Name:
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyq
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Mol. Formula:
C23H21N3O4

M.W.:
403.44