Compounds

ALA5094747

Name:
Ethyl 1-(2-hydroxypropyl)-5-(3-(2-(trifluoromethyl)benzyl)ureido)-1H-pyrazoShow More⌵

Mol. Formula:
C18H21F3N4O4

M.W.:
414.38

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.78

Polar Surface Area:
105.48

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA5094198

Name:
Ethyl 5-(3-(2-fluorobenzyl)ureido)-1-(2-hydroxypropyl)-1H-pyrazole-4-carboxShow More⌵

Mol. Formula:
C17H21FN4O4

M.W.:
364.38

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.90

Polar Surface Area:
105.48

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5088240

Name:
Ethyl 1-(2-hydroxypentyl)-5-(3-(4-(trifluoromethyl)benzyl)ureido)-1H-pyrazoShow More⌵

Mol. Formula:
C20H25F3N4O4

M.W.:
442.44

8 activity values

8 unique targets

Type:
Unknown

AlogP:
3.56

Polar Surface Area:
105.48

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA5081309

Name:
Methyl (Z)-2-((Z)-4-oxo-3-phenyl-2-(((E)-4-(trifluoromethyl)-benzylidene)hyShow More⌵

Mol. Formula:
C20H14F3N3O3S

M.W.:
433.41

30 activity values

30 unique targets

Type:
Unknown

AlogP:
4.23

Polar Surface Area:
71.33

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5080947

Name:
4-(5-(Phenylamino)-1,3,4-thiadiazol-2-yl)phenyl 1,1,2,2,3,3,4,4,5,5,6,6,6-TShow More⌵

Mol. Formula:
C20H10F13N3O3S2

M.W.:
651.43

3 activity values

3 unique targets

Type:
Unknown

AlogP:
7.35

Polar Surface Area:
81.18

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA5080674

Name:
Ethyl 5-(3-(4-fluorobenzyl)ureido)-1-(2-hydroxypropyl)-1H-pyrazole-4-carboxShow More⌵

Mol. Formula:
C17H21FN4O4

M.W.:
364.38

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.90

Polar Surface Area:
105.48

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5078972

Name:
N-Phenyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

Mol. Formula:
C15H10F3N3S

M.W.:
321.33

6 activity values

6 unique targets

Type:
Unknown

AlogP:
4.97

Polar Surface Area:
37.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA5078432

Name:
Ethyl 5-(3-(3-fluorobenzyl)ureido)-1-(2-hydroxypentyl)-1H-pyrazole-4-carboxShow More⌵

Mol. Formula:
C19H25FN4O4

M.W.:
392.43

6 activity values

3 unique targets

Type:
Unknown

AlogP:
2.68

Polar Surface Area:
105.48

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4585882

Name:
(+/-)-2-Methoxyethyl 3-acetyl-4-(benzo[d][1,3]dioxol-5-yl)-6-methyl-2-thioxShow More⌵

Mol. Formula:
C18H20N2O6S

M.W.:
392.43

58 activity values

58 unique targets

Type:
Unknown

AlogP:
1.66

Polar Surface Area:
86.33

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4473803

Name:
(+/-)-Benzyl 3-acetyl-4-(benzo[d][1,3]dioxol-5-yl)-6-methyl-2-thioxo-1,2,3,Show More⌵

Mol. Formula:
C22H20N2O5S

M.W.:
424.48

67 activity values

60 unique targets

Type:
Unknown

AlogP:
3.21

Polar Surface Area:
77.10

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4467584

Name:
(+/-)-Isobutyl 3-acetyl-4-(benzo[d][1,3]dioxol-5-yl)-6-methyl-2-thioxo-1,2,Show More⌵

Mol. Formula:
C19H22N2O5S

M.W.:
390.46

59 activity values

59 unique targets

Type:
Unknown

AlogP:
2.67

Polar Surface Area:
77.10

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4293233

Name:
Ethyl 1-methyl-6-((morpholine-4-carbonothioylthio)methyl)-2-oxo-4-phenyl-1,Show More⌵

Mol. Formula:
C20H25N3O4S2

M.W.:
435.57

19 activity values

19 unique targets

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
71.11

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4292842

Name:
Ethyl 6-((4,5-dihydrothiazol-2-ylthio)methyl)-1-methyl-2-oxo-4-phenyl-1,2,3Show More⌵

Mol. Formula:
C18H21N3O3S2

M.W.:
391.52

22 activity values

22 unique targets

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
71.00

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4291192

Name:
Ethyl 6-((dicyclohexylcarbamothioylthio)methyl)-1-methyl-2-oxo-4-phenyl-1,2Show More⌵

Mol. Formula:
C28H39N3O3S2

M.W.:
529.77

44 activity values

29 unique targets

Type:
Small molecule

AlogP:
6.19

Polar Surface Area:
61.88

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4290119

Name:
Ethyl 6-((4-(4-methoxyphenyl)piperazine-1-carbonothioylthio)methyl)-1-methyShow More⌵

Mol. Formula:
C27H32N4O4S2

M.W.:
540.71

23 activity values

23 unique targets

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
74.35

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4289445

Name:
Ethyl 6-((1H-benzo[d]imidazol-2-ylthio)methyl)-1-methyl-2-oxo-4-phenyl-1,2,Show More⌵

Mol. Formula:
C22H22N4O3S

M.W.:
422.51

18 activity values

18 unique targets

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
87.32

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4288360

Name:
Ethyl 6-((4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl)methyl)-1-methyl-2-oxo-4-Show More⌵

Mol. Formula:
C18H21N5O4

M.W.:
371.40

17 activity values

17 unique targets

Type:
Small molecule

AlogP:
0.98

Polar Surface Area:
109.58

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4286689

Name:
Ethyl 1-methyl-2-oxo-4-phenyl-6-((4-phenylpiperazine-1-carbonothioylthio)meShow More⌵

Mol. Formula:
C26H30N4O3S2

M.W.:
510.69

23 activity values

23 unique targets

Type:
Small molecule

AlogP:
4.04

Polar Surface Area:
65.12

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4284985

Name:
Ethyl 1-methyl-2-oxo-4-phenyl-6-((1-phenyl-1H-tetrazol-5-ylthio)methyl)-1,2Show More⌵

Mol. Formula:
C22H22N6O3S

M.W.:
450.52

20 activity values

20 unique targets

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
102.24

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4283337

Name:
Ethyl 1-methyl-2-oxo-4-phenyl-6-((piperidine-1-carbonothioylthio)methyl)-1,Show More⌵

Mol. Formula:
C21H27N3O3S2

M.W.:
433.60

23 activity values

23 unique targets

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
61.88

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS