Compounds

Type:
Small molecule

AlogP:
1.07

Polar Surface Area:
74.42

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3948977

Name:
1-[5-[(1S,2R)-2-(2-Methoxyethyl)cyclopropyl]pyridin-3-yl]-1,4-diazepane

Mol. Formula:
C16H25N3O

M.W.:
275.40

Type:
Small molecule

AlogP:
2.02

Polar Surface Area:
37.39

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA3926480

Name:
(1S,4S)-2-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-yl]-2,5-diazaShow More⌵

Mol. Formula:
C16H23N3O

M.W.:
273.38

18 activity values

Type:
Small molecule

AlogP:
1.77

Polar Surface Area:
37.39

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA3908556

Name:
2-[5-[5-(4-Methyl-1,4-diazepan-1-yl)pyridin-3-yl]isoxazol-3-yl]ethanol

Mol. Formula:
C16H22N4O2

M.W.:
302.38

20 activity values

Type:
Small molecule

AlogP:
1.41

Polar Surface Area:
65.63

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA3899499

Name:
(1S,4S)-2-[5-[(1R,2S)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-yl]-2,5-diazaShow More⌵

Mol. Formula:
C16H23N3O

M.W.:
273.38

20 activity values

Type:
Small molecule

AlogP:
1.77

Polar Surface Area:
37.39

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA3898434

Name:
1-[5-[(1R,2S)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-yl]-1,4-diazepane

Mol. Formula:
C16H25N3O

M.W.:
275.40

22 activity values

Type:
Small molecule

AlogP:
2.02

Polar Surface Area:
37.39

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA3889475

Name:
1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-yl]-4-methyl-1,4-diazShow More⌵

Mol. Formula:
C17H27N3O

M.W.:
289.42

21 activity values

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
28.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3356152

Name:
cis-2-[5-[(1S,2R)-2-(2-Ethoxyethyl)cyclopropyl]pyridin-3-yl]octahydropyrrolShow More⌵

Mol. Formula:
C20H28F3N3O3

M.W.:
415.46

24 activity values

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
37.39

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3356151

Name:
cis-2-[5-[(1S,2R)-2-(2-Fluoroethyl)cyclopropyl]pyridin-3-yl]octahydropyrrolShow More⌵

Mol. Formula:
C18H23F4N3O2

M.W.:
389.39

32 activity values

14 unique targets

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
28.16

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA3356150

Name:
cis-2-[5-[(1S,2R)-2-(2-Hydroxyethyl)cyclopropyl]pyridin-3-yl]octahydropyrroShow More⌵

Mol. Formula:
C18H24F3N3O3

M.W.:
387.40

Type:
Small molecule

AlogP:
1.22

Polar Surface Area:
48.39

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3356149

Name:
cis-2-[5-[(1S,2R)-2-(2-Methoxyethyl)cyclopropyl]pyridin-3-yl]-5-methyloctahShow More⌵

Mol. Formula:
C18H27N3O

M.W.:
301.43

Type:
Small molecule

AlogP:
2.22

Polar Surface Area:
28.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3356148

Name:
cis-2-[5-[(1S,2R)-2-(2-Methoxyethyl)cyclopropyl]pyridin-3-yl]octahydropyrroShow More⌵

Mol. Formula:
C19H26F3N3O3

M.W.:
401.43

Type:
Small molecule

AlogP:
1.88

Polar Surface Area:
37.39

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3104243

Name:
(1R,4S,10S,16S,19S,22R,27R,30S,33S,36S,39S,46R)-46-(2-aminoacetamido)-16-[(Show More⌵

Mol. Formula:
C54H82N14O16S4

M.W.:
1311.60

8 activity values

8 unique targets

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2024095

Name:
3-[(2(S)-Azetidinyl)methoxy]-5-[(1R,2S)-2-(2-methoxyethyl)-cyclopropyl]pyriShow More⌵

Mol. Formula:
C15H22N2O2

M.W.:
262.35

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
43.38

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2024094

Name:
3-[(2(S)-Azetidinyl)methoxy]-5-[(1S,2R)-2-(2-methoxyethyl)-cyclopropyl]pyriShow More⌵

Mol. Formula:
C15H22N2O2

M.W.:
262.35

104 activity values

70 unique targets

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
43.38

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2024093

Name:
3-[(2(S)-Azetidinyl)methoxy]-5-[(1S,2R)-2-[2-(N-phenylcarbamoyloxy)ethyl]cyShow More⌵

Mol. Formula:
C21H25N3O3

M.W.:
367.45

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
72.48

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2024092

Name:
3-[(2(S)-Azetidinyl)methoxy]-5-[(1S,2R)-2-[2-(1-pyrrolidinylcarbonyloxy)ethShow More⌵

Mol. Formula:
C19H27N3O3

M.W.:
345.44

18 activity values

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
63.69

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2024091

Name:
3-[(2(S)-Azetidinyl)methoxy]-5-[(1S,2R)-2-[2-(Ncyclopropylcarbamoyloxy)ethyShow More⌵

Mol. Formula:
C18H25N3O3

M.W.:
331.42

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
72.48

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2024090

Name:
3-[(2(S)-Azetidinyl)methoxy]-5-[(1S,2R)-2-[2-(N,N-dimethylcarbamoyloxy)ethyShow More⌵

Mol. Formula:
C17H25N3O3

M.W.:
319.41