Compounds

Type:
Unknown

AlogP:
3.73

Polar Surface Area:
56.65

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4756044

Name:
(7S,9S)-7-[[(1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-me
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Mol. Formula:
C35H39N3O11S

M.W.:
709.77

Type:
Unknown

AlogP:
2.83

Polar Surface Area:
169.58

HBA:
15

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4755712

Name:
1-[1-(2-pyridyl)ethylideneamino]-3-[2-(trifluorome
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Mol. Formula:
C15H13F3N4S

M.W.:
338.36

4 activity values

Type:
Unknown

AlogP:
3.81

Polar Surface Area:
49.31

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4755683

Name:
N-[(5-ethyl-2-pyridyl)methyleneamino]-6-methoxypyr
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Mol. Formula:
C13H15N5O

M.W.:
257.30

16 activity values

6 unique targets

Type:
Unknown

AlogP:
1.89

Polar Surface Area:
72.29

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4777727

Name:
(7S,9S)-7-[[(1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-me
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Cas Number:
202350-68-3

Mol. Formula:
C32H35NO13

M.W.:
641.63

Type:
Unknown

AlogP:
0.71

Polar Surface Area:
190.75

HBA:
14

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4776481

Name:
N-[1-(2-pyridyl)ethylideneamino]pyridin-2-amine

Cas Number:
16111-50-5

Mol. Formula:
C12H12N4

M.W.:
212.26

4 activity values

Type:
Unknown

AlogP:
2.31

Polar Surface Area:
50.17

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4776039

Name:
1-[1-(2-hydroxyphenyl)ethylideneamino]-3-(p-tolyl)
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Mol. Formula:
C16H17N3OS

M.W.:
299.40

4 activity values

Type:
Unknown

AlogP:
3.41

Polar Surface Area:
56.65

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA5207513

Name:
5-chloro-7-[2-pyridyl(pyrrolidin-1-yl)methyl]quino
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Cas Number:
622792-20-5

Mol. Formula:
C19H18ClN3O

M.W.:
339.83

9 activity values

4 unique targets

Type:
---

AlogP:
4.17

Polar Surface Area:
49.25

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA5207343

Name:
4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenol

Mol. Formula:
C13H20N2O2

M.W.:
236.31

Type:
---

AlogP:
1.15

Polar Surface Area:
35.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA5207286

Name:
2-[(8-hydroxy-7-quinolyl)methyl]-3,4-dihydro-1H-is
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Mol. Formula:
C19H18N2O3

M.W.:
322.36

Type:
---

AlogP:
2.91

Polar Surface Area:
76.82

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5204885

Name:
3-(3,5-bis(trifluoromethyl)phenylamino)-4-((S)-(6-
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Cas Number:
1256245-84-7

Mol. Formula:
C32H28F6N4O3

M.W.:
630.59

9 activity values

Type:
---

AlogP:
6.67

Polar Surface Area:
83.56

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA5203857

Name:
(S)-((2S,4S,8S)-8-ethynylquinuclidin-2-yl)(6-metho
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Mol. Formula:
C20H23N3O

M.W.:
321.42

6 activity values

Type:
---

AlogP:
2.59

Polar Surface Area:
51.38

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA5203096

Name:
5-(pyrrolidin-1-ylmethyl)quinolin-8-ol

Cas Number:
41455-82-7

Mol. Formula:
C14H16N2O

M.W.:
228.29

Type:
---

AlogP:
2.54

Polar Surface Area:
36.36

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.86

DETAILS

ALA5202771

Name:
5-(ethoxymethyl)-7-[(4-methyl-1-piperidyl)methyl]q
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Mol. Formula:
C19H26N2O2

M.W.:
314.43

9 activity values

4 unique targets

Type:
---

AlogP:
3.71

Polar Surface Area:
45.59

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA5202098

Name:
1-[4-hydroxy-3-(1-piperidylmethyl)phenyl]ethanone

Cas Number:
92500-17-9

Mol. Formula:
C14H19NO2

M.W.:
233.31

Type:
---

AlogP:
2.58

Polar Surface Area:
40.54

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

ALA5201945

Name:
5-chloro-7-[phenyl(1-piperidyl)methyl]quinolin-8-o
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Cas Number:
315698-09-0

Mol. Formula:
C21H21ClN2O

M.W.:
352.87

Type:
---

AlogP:
5.17

Polar Surface Area:
36.36

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA5201552

Name:
4-hydroxy-3-(1-piperidylmethyl)benzaldehyde

Cas Number:
500859-97-2

Mol. Formula:
C13H17NO2

M.W.:
219.28