Compounds

Type:
Unknown

AlogP:
3.74

Polar Surface Area:
77.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4794462

Name:
4-Ethyl-1-((5-fluoro-3-phenyl-1H-indol-2-yl)carbonyl)-3-thiosemicarbazide

Mol. Formula:
C18H17FN4OS

M.W.:
356.43

27 activity values

Type:
Unknown

AlogP:
3.10

Polar Surface Area:
68.95

HBA:
2

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4792170

Name:
4-Butyl-1-((5-fluoro-3-phenyl-1H-indol-2-yl)carbonyl)-3-thiosemicarbazide

Mol. Formula:
C20H21FN4OS

M.W.:
384.48

Type:
Unknown

AlogP:
3.88

Polar Surface Area:
68.95

HBA:
2

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4787908

Name:
5-Fluoro-N'-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)-3-phenyl-1H-indol-2-Show More⌵

Mol. Formula:
C21H19FN4O2S

M.W.:
410.47

Type:
Unknown

AlogP:
3.96

Polar Surface Area:
77.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4787529

Name:
N'-(3-Butyl-4-oxo-1,3-thiazolidin-2-ylidene)-5-fluoro-3-phenyl-1H-indol-2-cShow More⌵

Mol. Formula:
C22H21FN4O2S

M.W.:
424.50

Type:
Unknown

AlogP:
4.35

Polar Surface Area:
77.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4785132

Name:
4-Allyl-1-((5-fluoro-3-phenyl-1H-indol-2-yl)carbonyl)-3-thiosemicarbazide

Mol. Formula:
C19H17FN4OS

M.W.:
368.44

27 activity values

Type:
Unknown

AlogP:
3.27

Polar Surface Area:
68.95

HBA:
2

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4782391

Name:
(E)-1-methyl-N-(4-(2-phenyl-1-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)but-1-enShow More⌵

Mol. Formula:
C34H41N3O2

M.W.:
523.72

20 activity values

8 unique targets

Type:
Unknown

AlogP:
6.42

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4779683

Name:
N'-(3-Benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-5-fluoro-3-phenyl-1H-indol-2-Show More⌵

Mol. Formula:
C25H19FN4O2S

M.W.:
458.52

Type:
Unknown

AlogP:
4.75

Polar Surface Area:
77.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4776553

Name:
1-((5-Fluoro-3-phenyl-1H-indol-2-yl)carbonyl)-4-propyl-3-thiosemicarbazide

Mol. Formula:
C19H19FN4OS

M.W.:
370.45

27 activity values

Type:
Unknown

AlogP:
3.49

Polar Surface Area:
68.95

HBA:
2

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4763286

Name:
5-Fluoro-N'-(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-phenyl-1H-indol-2-Show More⌵

Mol. Formula:
C19H15FN4O2S

M.W.:
382.42

Type:
Unknown

AlogP:
3.18

Polar Surface Area:
77.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4759440

Name:
1-((5-Fluoro-3-phenyl-1H-indol-2-yl)carbonyl)-4-methyl-3-thiosemicarbazide

Mol. Formula:
C17H15FN4OS

M.W.:
342.40

25 activity values

Type:
Unknown

AlogP:
2.71

Polar Surface Area:
68.95

HBA:
2

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4754810

Name:
(E)-1-methyl-N-(4-(2-phenyl-1-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)but-1-enShow More⌵

Mol. Formula:
C35H43N3O2

M.W.:
537.75

20 activity values

8 unique targets

Type:
Unknown

AlogP:
6.81

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4753254

Name:
1-((5-Fluoro-3-phenyl-1H-indol-2-yl)carbonyl)-4-phenethyl-3-thiosemicarbaziShow More⌵

Mol. Formula:
C24H21FN4OS

M.W.:
432.52

Type:
Unknown

AlogP:
4.33

Polar Surface Area:
68.95

HBA:
2

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4745791

Name:
N'-(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-5-fluoro-3-phenyl-1H-indol-2-cShow More⌵

Mol. Formula:
C20H17FN4O2S

M.W.:
396.45

Type:
Unknown

AlogP:
3.57

Polar Surface Area:
77.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4743921

Name:
4-Benzyl-1-((5-fluoro-3-phenyl-1H-indol-2-yl)carbonyl)-3-thiosemicarbazide

Mol. Formula:
C23H19FN4OS

M.W.:
418.50

Type:
Unknown

AlogP:
4.28

Polar Surface Area:
68.95

HBA:
2

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4743117

Name:
5-Fluoro-N'-(4-oxo-3-phenethyl-1,3-thiazolidin-2-ylidene)-3-phenyl-1H-indolShow More⌵

Mol. Formula:
C26H21FN4O2S

M.W.:
472.55

Type:
Unknown

AlogP:
4.79

Polar Surface Area:
77.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4216378

Name:
12N-p-fluorobenzyl aloperine

Mol. Formula:
C22H29FN2

M.W.:
340.49

5 unique targets

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4215857

Name:
12N-p-trifluoromethoxylbenzyl aloperine

Mol. Formula:
C23H29F3N2O

M.W.:
406.49

5 unique targets

Type:
Small molecule

AlogP:
4.98

Polar Surface Area:
15.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4213474

Name:
Neoabyssomicin G

Mol. Formula:
C38H46O12S

M.W.:
726.84

3 unique targets

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
182.96

HBA:
13

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4212993

Name:
Neoabyssomicin F

Mol. Formula:
C38H46O12S

M.W.:
726.84