Compounds

Type:
Small molecule

AlogP:
1.39

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA2332152

Name:
(+/-)-cis-1-(isobutyrylamino)indolizidine

Mol. Formula:
C12H22N2O

M.W.:
210.32

Type:
Small molecule

AlogP:
1.39

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA2332151

Name:
(+/-)-trans-1-(isobutyrylamino)quinolizidine

Mol. Formula:
C13H24N2O

M.W.:
224.35

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.78

DETAILS

ALA2332150

Name:
(+/-)-cis-1-(isobutyrylamino)quinolizidine

Mol. Formula:
C13H24N2O

M.W.:
224.35

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.78

DETAILS

ALA2332149

Name:
(+/-)-trans-1-(propionylamino)quinolizidine

Mol. Formula:
C12H22N2O

M.W.:
210.32

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA2332148

Name:
(+/-)-cis-1-(propionylamino)quinolizidine

Mol. Formula:
C12H22N2O

M.W.:
210.32

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA2180838

Name:
N-[5-(4-Methoxy-phenyl)-2H-pyrazol-3-yl]-4-[1,4]ox
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Mol. Formula:
C19H26N4O3

M.W.:
358.44

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
79.48

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2180837

Name:
N-[5-(4-Methoxy-phenyl)-2H-pyrazol-3-yl]-4-morphol
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Mol. Formula:
C18H24N4O3

M.W.:
344.42

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
79.48

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2165453

Name:
3-(Phenoxymethyl)-5-[(2(S)-pyrrolidinyl)methoxy]is
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Mol. Formula:
C15H18N2O3

M.W.:
274.32

12 activity values

9 unique targets

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
56.52

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA2165452

Name:
5-[(2(S)-Azetidinyl)methoxy]-3-(phenoxymethyl)isox
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Mol. Formula:
C14H16N2O3

M.W.:
260.29

12 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
56.52

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2165451

Name:
5-[(2(S)-Azetidinyl)methoxy]-3-isoxazolylmethanol

Mol. Formula:
C8H12N2O3

M.W.:
184.19

13 activity values

9 unique targets

Type:
Small molecule

AlogP:
-0.09

Polar Surface Area:
67.52

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2165450

Name:
3-[(2(S)-Azetidinyl)methoxy]-5-methylisoxazole

Mol. Formula:
C8H12N2O2

M.W.:
168.20

10 activity values

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
47.29

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2165449

Name:
3-[(2(S)-Azetidinyl)methoxy]-5-[(cyclopropylmethox
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Mol. Formula:
C12H18N2O3

M.W.:
238.29

10 activity values

Type:
Small molecule

AlogP:
1.34

Polar Surface Area:
56.52

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2165447

Name:
3-[(2(S)-Azetidinyl)methoxy]-5-(phenoxymethyl)isox
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Mol. Formula:
C14H16N2O3

M.W.:
260.29

57 activity values

48 unique targets

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
56.52

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2165446

Name:
3-[(2(S)-Azetidinyl)methoxy]-5-isoxazolylmethanol

Mol. Formula:
C8H12N2O3

M.W.:
184.19

8 activity values

7 unique targets

Type:
Small molecule

AlogP:
-0.09

Polar Surface Area:
67.52

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2165445

Name:
3-Methyl-5-[(2(S)-pyrrolidinyl)methoxy]isoxazole

Mol. Formula:
C9H14N2O2

M.W.:
182.22

20 activity values

10 unique targets

Type:
Small molecule

AlogP:
1.11

Polar Surface Area:
47.29

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2165443

Name:
5-[(2(S)-Azetidinyl)methoxy]-3-(fluoromethyl)isoxa
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Mol. Formula:
C8H11FN2O2

M.W.:
186.19

22 activity values

10 unique targets

Type:
Small molecule

AlogP:
0.88

Polar Surface Area:
47.29

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2165442

Name:
5-[(2(S)-Azetidinyl)methoxy]-3-[(N-cyclopentylcarb
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Mol. Formula:
C14H21N3O4

M.W.:
295.34

11 activity values

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
85.62

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2165441

Name:
5-[(2(S)-Azetidinyl)methoxy]-3-[(N-ethylcarbamoylo
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Mol. Formula:
C11H17N3O4

M.W.:
255.27

11 activity values

Type:
Small molecule

AlogP:
0.66

Polar Surface Area:
85.62

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2165440

Name:
5-[(2(S)-Azetidinyl)methoxy]-3-[(N-phenylcarbamoyl
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Mol. Formula:
C15H17N3O4

M.W.:
303.32

11 activity values