Compounds

ALA5267666

Name:
4-(5-(3-benzylthioureido)-3-(methylthio)-1H-1,2,4-triazol-1-yl)benzoic acid

Mol. Formula:
C18H17N5O2S2

M.W.:
399.50

Type:
---

AlogP:
3.17

Polar Surface Area:
92.07

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA5267663

Name:
1-(2-methoxyquinolin-3-yl)-N-phenylmethanimine oxide

Mol. Formula:
C17H14N2O2

M.W.:
278.31

Type:
---

AlogP:
3.50

Polar Surface Area:
48.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5267343

Name:
N-(benzo[d]thiazol-2-yl)-7-(3,3,3-trifluoro-2,2-dihydroxypropanamido)heptanShow More⌵

Mol. Formula:
C17H20F3N3O4S

M.W.:
419.43

Type:
---

AlogP:
2.54

Polar Surface Area:
111.55

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA5267244

Name:
((1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-((S)-sec-Butyl)-10-(2-hydroxypropShow More⌵

Mol. Formula:
C50H66N4O12

M.W.:
915.09

Type:
---

AlogP:
5.41

Polar Surface Area:
206.55

HBA:
13

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA5267157

Name:
N-(6-bromobenzo[d]oxazol-2-yl)-7-(3,3,3-trifluoro-2,2-dihydroxypropanamido)Show More⌵

Mol. Formula:
C17H19BrF3N3O5

M.W.:
482.25

Type:
---

AlogP:
2.84

Polar Surface Area:
124.69

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5267096

Name:
(S)-6-(3-Fluoro-4-morpholinophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

Mol. Formula:
C15H18FN3O2

M.W.:
291.33

Type:
---

AlogP:
1.52

Polar Surface Area:
53.93

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA5266951

Name:
N'-((5-bromo-1H-indol-3-yl)methylene)-3,4,5-trihydroxybenzohydrazide

Mol. Formula:
C16H12BrN3O4

M.W.:
390.19

Type:
---

AlogP:
2.81

Polar Surface Area:
117.94

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5266902

Name:
N-(4-methoxyphenyl)-7-(3,3,3-trifluoro-2,2-dihydroxypropanamido)heptanamide

Mol. Formula:
C17H23F3N2O5

M.W.:
392.37

Type:
---

AlogP:
1.94

Polar Surface Area:
107.89

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5266763

Name:
(2R,2'R)-(4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperyleShow More⌵

Mol. Formula:
C46H42O16

M.W.:
850.83

Type:
---

AlogP:
6.36

Polar Surface Area:
245.04

HBA:
16

HBD:
6

#RO5 Violations:
4

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA5266627

Name:
(6S,9R,12S,15S,18S,24aR)-6-((R)-sec-butyl)-3-((R)-1-hydroxy-2-methylpropyl)Show More⌵

Mol. Formula:
C40H69N7O8

M.W.:
776.03

Type:
---

AlogP:
1.68

Polar Surface Area:
188.77

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA5266505

Name:
((1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-((S)-sec-Butyl)-10-(2-hydroxypropShow More⌵

Mol. Formula:
C45H59N3O10

M.W.:
801.98

Type:
---

AlogP:
4.86

Polar Surface Area:
173.10

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA5266301

Name:
((1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-((S)-sec-Butyl)-10-(2-hydroxypropShow More⌵

Mol. Formula:
C43H57N3O10

M.W.:
775.94

Type:
---

AlogP:
4.46

Polar Surface Area:
173.10

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5266214

Name:
((1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-((S)-sec-Butyl)-10-(2-hydroxypropShow More⌵

Mol. Formula:
C41H57N3O10

M.W.:
751.92

Type:
---

AlogP:
3.86

Polar Surface Area:
173.10

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5266189

Name:
((3R,5aS,6R,8aS,9S,11R,11aR)-3,6,9-trimethyloctahydro-3H,11H-3,11-epoxy[1,2Show More⌵

Mol. Formula:
C27H37Cl2NO6

M.W.:
542.50

Type:
---

AlogP:
5.06

Polar Surface Area:
66.46

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA5266130

Name:
Paenol

Mol. Formula:
C9H10O3

M.W.:
166.18

Type:
---

AlogP:
1.60

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA5266122

Name:
N-(2-bromophenyl)-7-(3,3,3-trifluoro-2,2-dihydroxypropanamido)heptanamide

Mol. Formula:
C16H20BrF3N2O4

M.W.:
441.24

Type:
---

AlogP:
2.70

Polar Surface Area:
98.66

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5266097

Name:
2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4,5-dihydropyrazolo[1,5-a]pShow More⌵

Mol. Formula:
C21H18N6O4

M.W.:
418.41

Type:
---

AlogP:
3.28

Polar Surface Area:
134.43

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5265913

Name:
(4S)-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde

Mol. Formula:
C10H14O2

M.W.:
166.22

Type:
---

AlogP:
1.70

Polar Surface Area:
29.60

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.35

DETAILS

ALA5222720

Name:
12-[4-[(6-bromo-1-methyl-2-oxo-3-quinolyl)carbamoyl]phenoxy]dodecyl-triphenShow More⌵

Mol. Formula:
C47H51BrN2O3P+

M.W.:
802.81

4 activity values

4 unique targets

Type:
---

AlogP:
10.83

Polar Surface Area:
60.33

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA5282662

Name:
N-(4-benzoylphenyl)-7-(3,3,3-trifluoro-2,2-dihydroxypropanamido)heptanamide

Mol. Formula:
C23H25F3N2O5

M.W.:
466.46

Type:
---

AlogP:
3.17

Polar Surface Area:
115.73

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.23

DETAILS