Compounds

ALA3586292

Name:
Tricalysin H

Mol. Formula:
C22H30O6

M.W.:
390.48

10 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.68

Polar Surface Area:
104.06

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA2426307

Name:
Vermelhotin

Mol. Formula:
C12H11NO3

M.W.:
217.22

20 activity values

5 unique targets

Type:
Small molecule

AlogP:
0.99

Polar Surface Area:
55.40

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.53

DETAILS

ALA2391135

Name:
4-(4-Methoxyphenoxy)-naphthalene-1,2-dione

Mol. Formula:
C17H12O4

M.W.:
280.28

19 activity values

8 unique targets

Type:
Small molecule

AlogP:
2.88

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA178031

Name:
7-(2-Aza-bicyclo[2.2.1]hept-2-yl)-1-(2,6-dichloro-phenyl)-6-(2,4-difluoro-pShow More⌵

Mol. Formula:
C25H20Cl2F2N4OS

M.W.:
533.43

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.17

Polar Surface Area:
48.47

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA96629

Name:
1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-7-(piperidin-4-ylamShow More⌵

Mol. Formula:
C24H21Cl2F2N5OS

M.W.:
536.44

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.34

Polar Surface Area:
69.29

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA93910

Name:
4-[1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-2-oxo-1,2,3,4-teShow More⌵

Mol. Formula:
C28H27Cl2F2N5O3S

M.W.:
622.53

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.24

Polar Surface Area:
78.01

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA93639

Name:
5-[1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-2-oxo-1,2,3,4-teShow More⌵

Mol. Formula:
C29H27Cl2F2N5O3S

M.W.:
634.54

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.38

Polar Surface Area:
78.01

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA93140

Name:
1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-7-(4-isopropyl-pipeShow More⌵

Mol. Formula:
C26H25Cl2F2N5OS

M.W.:
564.49

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.71

Polar Surface Area:
51.71

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA93028

Name:
1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-7-(5-ethyl-2,5-diazShow More⌵

Mol. Formula:
C26H23Cl2F2N5OS

M.W.:
562.47

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.46

Polar Surface Area:
51.71

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA92648

Name:
7-(5-Cyclopropylmethyl-2,5-diaza-bicyclo[2.2.1]hept-2-yl)-1-(2,6-dichloro-pShow More⌵

Mol. Formula:
C28H25Cl2F2N5OS

M.W.:
588.51

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.85

Polar Surface Area:
51.71

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA91864

Name:
1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-7-[4-(2-pyrrolidin-Show More⌵

Mol. Formula:
C30H31Cl2F2N5OS

M.W.:
618.58

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.88

Polar Surface Area:
51.71

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA93161

Name:
1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-7-[4-(2-pyrrolidin-Show More⌵

Mol. Formula:
C29H30Cl2F2N6OS

M.W.:
619.57

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.40

Polar Surface Area:
54.95

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA92814

Name:
1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-7-[4-(2-dimethylamiShow More⌵

Mol. Formula:
C27H28Cl2F2N6OS

M.W.:
593.53

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.86

Polar Surface Area:
54.95

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA92788

Name:
1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-3,4-dihydro-1H-pyriShow More⌵

Mol. Formula:
C19H11Cl2F2N3OS

M.W.:
438.29

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.18

Polar Surface Area:
45.23

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA329792

Name:
1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-7-(piperidin-4-yloxShow More⌵

Mol. Formula:
C24H20Cl2F2N4O2S

M.W.:
537.42

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.31

Polar Surface Area:
66.49

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA327632

Name:
7-(5-Cyclopropyl-2,5-diaza-bicyclo[2.2.1]hept-2-yl)-1-(2,6-dichloro-phenyl)Show More⌵

Mol. Formula:
C27H23Cl2F2N5OS

M.W.:
574.48

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.60

Polar Surface Area:
51.71

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA96305

Name:
7-(2,5-Diaza-bicyclo[2.2.1]hept-2-yl)-1-(2,6-dichloro-phenyl)-6-(2,4-difluoShow More⌵

Mol. Formula:
C24H19Cl2F2N5OS

M.W.:
534.42

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.73

Polar Surface Area:
60.50

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA93462

Name:
7-Bromo-1-(2,6-dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-3,4-dihydroShow More⌵

Mol. Formula:
C19H10BrCl2F2N3OS

M.W.:
517.18

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.94

Polar Surface Area:
45.23

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA329005

Name:
1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-7-piperidin-1-yl-3,Show More⌵

Mol. Formula:
C24H20Cl2F2N4OS

M.W.:
521.42

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.17

Polar Surface Area:
48.47

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA93650

Name:
1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-phenylsulfanyl)-7-(5-isopropyl-2,5-Show More⌵

Mol. Formula:
C27H25Cl2F2N5OS

M.W.:
576.50

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.85

Polar Surface Area:
51.71

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS