Compounds

ALA5267662

Name:
(2-(4-chlorophenyl)-N-cyclohexyl-2(6-oxo-4H-benzo[f][1-3]triazolo[1,5-a][1,Show More⌵

Mol. Formula:
C24H24ClN5O2

M.W.:
449.94

Type:
---

AlogP:
4.07

Polar Surface Area:
80.12

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5267598

Name:
4-(3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)-N-(pheShow More⌵

Mol. Formula:
C28H22BrFN4O3S

M.W.:
593.48

Type:
---

AlogP:
6.45

Polar Surface Area:
90.87

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5267359

Name:
1-cyclohexyl-3-{4-[5-(4-fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrShow More⌵

Mol. Formula:
C29H31FN4O3S

M.W.:
534.66

Type:
---

AlogP:
5.81

Polar Surface Area:
90.87

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA5267034

Name:
3-(4-chlorophenyl)-5-(furan-2-yl)-4,5-dihydro-1H-pyrazole

Mol. Formula:
C13H11ClN2O

M.W.:
246.70

Type:
---

AlogP:
3.37

Polar Surface Area:
37.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA5266859

Name:
3-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(3,5-difluoroShow More⌵

Mol. Formula:
C21H15ClF3N3

M.W.:
401.82

Type:
---

AlogP:
5.57

Polar Surface Area:
37.28

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5266799

Name:
(1S,4aS,6aS,6bR,8aR,9R,10R,12aS,12bR,14bS)-10-acetoxy-9-(acetoxymethyl)-1,6Show More⌵

Mol. Formula:
C34H48O8

M.W.:
584.75

Type:
---

AlogP:
5.56

Polar Surface Area:
124.04

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA5266764

Name:
2-(5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl)pyridine

Mol. Formula:
C16H17N3O2

M.W.:
283.33

Type:
---

AlogP:
2.54

Polar Surface Area:
55.74

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA5266700

Name:
1-(4-chlorophenyl)-3-methanesulfonyl-5-(4-methanesulfonylphenyl)-1H-1,2,4-tShow More⌵

Mol. Formula:
C16H14ClN3O4S2

M.W.:
411.89

Type:
---

AlogP:
2.39

Polar Surface Area:
98.99

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5266628

Name:
(3-methylpentyl,(4-sulfamoylphenyl)carbamate)

Mol. Formula:
C13H20N2O4S

M.W.:
300.38

Type:
---

AlogP:
2.32

Polar Surface Area:
98.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA5266582

Name:
5-(4-((4-methyl-1-oxophthalazin-2(1H)-yl)methoxy)benzyl)thiazolidine-2,4-diShow More⌵

Mol. Formula:
C20H17N3O4S

M.W.:
395.44

Type:
---

AlogP:
2.64

Polar Surface Area:
90.29

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA5266437

Name:
3-(naphthalen-1-yl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole

Mol. Formula:
C17H14N2S

M.W.:
278.38

Type:
---

AlogP:
4.34

Polar Surface Area:
24.39

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA5266419

Name:
2-(3-bromophenyl)-N-(tert-butyl)-2-(9-chloro-6-oxo-4H-benzo[f][1,2,3]triazoShow More⌵

Mol. Formula:
C22H21BrClN5O2

M.W.:
502.80

Type:
---

AlogP:
4.30

Polar Surface Area:
80.12

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5266307

Name:
2-((5-(7-bromo-3-methyl-1-oxo-1,2-dihydronaphthalen-2-yl)-4H-1,2,4-triazol-Show More⌵

Mol. Formula:
C26H23BrN4O4S2

M.W.:
599.53

Type:
---

AlogP:
4.59

Polar Surface Area:
114.04

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA5266029

Name:
2-((5-(7-bromo-3-methyl-1-oxo-1,2-dihydronaphthalen-2-yl)-4H-1,2,4-triazol-Show More⌵

Mol. Formula:
C25H21BrCl2N4O2S

M.W.:
592.35

Type:
---

AlogP:
5.98

Polar Surface Area:
87.74

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5265896

Name:
2-((5-(7-bromo-3-methyl-1-oxo-1,2-dihydronaphthalen-2-yl)-4H-1,2,4-triazol-Show More⌵

Mol. Formula:
C22H16BrCl2N5O2S

M.W.:
565.28

Type:
---

AlogP:
5.50

Polar Surface Area:
100.10

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA5220670

Name:

Mol. Formula:
C172H259N43O58

M.W.:
3857.21

7 activity values

2 unique targets

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5220371

Name:
(3-chloro-4-fluorophenyl)(4-(((3-(5-fluoro-1H-indol-3-yl)propyl)amino)methyShow More⌵

Mol. Formula:
C24H26ClF2N3O

M.W.:
445.94

21 activity values

10 unique targets

Type:
---

AlogP:
5.17

Polar Surface Area:
48.13

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5220339

Name:
Mitraphylline

Mol. Formula:
C21H24N2O4

M.W.:
368.43

5 activity values

1 unique targets

Type:
---

AlogP:
2.06

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5282669

Name:
Aspirin

Mol. Formula:
C10H10O3

M.W.:
178.19

Type:
---

AlogP:
1.81

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.39

DETAILS

ALA5282562

Name:

Mol. Formula:
C18H16N2O2

M.W.:
292.34

Type:
---

AlogP:
3.06

Polar Surface Area:
36.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.69

DETAILS