Compounds

ALA4106321

Name:
NA

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3823354

Name:
rac-6-(2,5-dimethylthiophen-3-yl)-1,6-dihydropyrimidine hydrochloride

Mol. Formula:
C10H13ClN2S

M.W.:
228.75

15 activity values

13 unique targets

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
24.39

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS

Griseofulvin-d3

Name:
(2S,6'R)-7-Chloro-4,6-dimethoxy-2'-(methoxy-d3)-6'-methyl-3H-spiro[benzofurShow More⌵

Mol. Formula:
C17H17ClO6

M.W.:
355.79

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3787668

Name:
7-((1s,3s)-3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-(((S)-tetrahydro-2H-pyraShow More⌵

Mol. Formula:
C26H33N5O2

M.W.:
447.58

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.29

Polar Surface Area:
78.43

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3786383

Name:
7-((1s,3s)-3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-(((R)-tetrahydro-2H-pyraShow More⌵

Mol. Formula:
C26H33N5O2

M.W.:
447.58

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.29

Polar Surface Area:
78.43

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3781482

Name:
NA

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3780450

Name:
NA

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3780630

Name:
NA

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3781184

Name:
NA

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3780839

Name:
7-epi-3'-N-de-tert-butoxycarbonyl-3'-[2-(1,1,1-trifluoro-2-methyl)propyloxyShow More⌵

Mol. Formula:
C43H50F3NO14

M.W.:
861.86

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
224.45

HBA:
14

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA3774783

Name:
rac-2-{4-Methyl-5-[(3-{1-[2-(trifluoromethyl)phenyl]-octahydropyrrolo[3,4-bShow More⌵

Mol. Formula:
C23H26F3N7S

M.W.:
489.57

13 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
62.97

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3771111

Name:
(2,2-Difluoro-1,3-benzodioxol-5-yl)-methyl-N-[(S)-2-oxoazetidin-3-yl]-carbaShow More⌵

Mol. Formula:
C12H10F2N2O5

M.W.:
300.22

Type:
Small molecule

AlogP:
0.73

Polar Surface Area:
85.89

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3769689

Name:
(4-Propoxyphenyl)-methyl-N-[(S)-2-oxoazetidin-3-yl]-carbamate

Mol. Formula:
C14H18N2O4

M.W.:
278.31

10 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.20

Polar Surface Area:
76.66

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3770896

Name:
(4-Butylphenyl)-methyl-N-[(S)-2-oxoazetidin-3-yl]-carbamate

Mol. Formula:
C15H20N2O3

M.W.:
276.34

10 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.75

Polar Surface Area:
67.43

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3770525

Name:
(4-Cyclohexylphenyl)-methyl-N-[(S)-2-oxoazetidin-3-yl]-carbamate

Mol. Formula:
C17H22N2O3

M.W.:
302.37

10 activity values

9 unique targets

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
67.43

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3769678

Name:
4-(4,4-Difluorocyclohexyl)-butyl-N-[(S)-2-oxoazetidin-3-yl]-carbamate

Mol. Formula:
C14H22F2N2O3

M.W.:
304.34

10 activity values

9 unique targets

Type:
Small molecule

AlogP:
2.21

Polar Surface Area:
67.43

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3763674

Name:
8-(4-(Azetidin-1-ylmethyl)phenyl)-9-(4-fluorophenyl)-2,7,8,9-tetrahydro-3H-Show More⌵

Mol. Formula:
C26H23FN4O

M.W.:
426.50

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
61.02

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3763243

Name:
8-(4-(Azetidin-1-ylmethyl)phenyl)-9-phenyl-2,7,8,9-tetrahydro-3H-pyrido[4,3Show More⌵

Mol. Formula:
C26H24N4O

M.W.:
408.51

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.43

Polar Surface Area:
61.02

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3735824

Name:
5-(5-Hydroxybenzofuran-2-yl)-7-iodoquinolin-8-ol hydrochloride

Mol. Formula:
C17H11ClINO3

M.W.:
439.64

41 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.66

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3706689

Name:
[[1-(2-Benzofuran-3-yl-acetyl)-2-methyl-azetidine-2-carbonyl]-(4-chloro-benShow More⌵

Mol. Formula:
C24H23ClN2O5

M.W.:
454.91

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
91.06

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.59

DETAILS