Compounds

ALA5271647

Name:
(2R,3R)-N2,N2'-bis(3,5-bis(trifluoromethyl)phenyl)-1-methoxy-4'H-spiro[indoShow More⌵

Mol. Formula:
C27H18F12N4OS

M.W.:
674.51

Type:
---

AlogP:
8.99

Polar Surface Area:
48.89

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5270668

Name:
3-(2-((4-(2-fluorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethylShow More⌵

Mol. Formula:
C23H18FN5S

M.W.:
415.50

Type:
---

AlogP:
5.28

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA5269497

Name:
3-(2-((4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethylShow More⌵

Mol. Formula:
C23H18ClN5S

M.W.:
431.95

Type:
---

AlogP:
5.80

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5279066

Name:
3-(2-((5-(pyridin-4-yl)-4-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)ethyl)-1H-inShow More⌵

Mol. Formula:
C24H21N5S

M.W.:
411.53

Type:
---

AlogP:
5.45

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA5278825

Name:
3-(2-((4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethyl)-1H-indolShow More⌵

Mol. Formula:
C23H19N5S

M.W.:
397.51

Type:
---

AlogP:
5.15

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5274257

Name:
3-(2-((4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethyl)-1H-indolShow More⌵

Mol. Formula:
C24H21N5S

M.W.:
411.53

Type:
---

AlogP:
5.20

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA5273682

Name:
3-(2-((5-(pyridin-4-yl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)ethyl)-1H-inShow More⌵

Mol. Formula:
C24H21N5S

M.W.:
411.53

Type:
---

AlogP:
5.45

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA5285854

Name:
3-(2-((4-butyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethyl)-1H-indole

Mol. Formula:
C21H23N5S

M.W.:
377.52

Type:
---

AlogP:
4.96

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5285522

Name:
3-(2-((4-(4-fluorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethylShow More⌵

Mol. Formula:
C23H18FN5S

M.W.:
415.50

Type:
---

AlogP:
5.28

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA5284950

Name:
(2S,3R)-N2,N2'-bis(3,5-bis(trifluoromethyl)phenyl)-1-methoxy-4'H-spiro[indoShow More⌵

Mol. Formula:
C27H18F12N4OS

M.W.:
674.51

Type:
---

AlogP:
8.99

Polar Surface Area:
48.89

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5284548

Name:
3-(2-((4-(3-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethyShow More⌵

Mol. Formula:
C24H21N5OS

M.W.:
427.53

Type:
---

AlogP:
5.15

Polar Surface Area:
68.62

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5283739

Name:
3-(2-((4-allyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethyl)-1H-indole

Mol. Formula:
C20H19N5S

M.W.:
361.47

Type:
---

AlogP:
4.34

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA5283623

Name:
3-(2-((4-(3-bromophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethyl)Show More⌵

Mol. Formula:
C23H18BrN5S

M.W.:
476.40

Type:
---

AlogP:
5.91

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5290980

Name:
3-(2-((4-(2,6-dimethylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)eShow More⌵

Mol. Formula:
C25H23N5S

M.W.:
425.56

Type:
---

AlogP:
5.76

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5290897

Name:
3-(2-((4-(2-bromophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethyl)Show More⌵

Mol. Formula:
C23H18BrN5S

M.W.:
476.40

Type:
---

AlogP:
5.91

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5289444

Name:
3-(2-((4-(4-nitrophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethyl)Show More⌵

Mol. Formula:
C23H18N6O2S

M.W.:
442.50

Type:
---

AlogP:
5.05

Polar Surface Area:
102.53

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA5287927

Name:
3-(2-((4-propyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethyl)-1H-indolShow More⌵

Mol. Formula:
C20H21N5S

M.W.:
363.49

Type:
---

AlogP:
4.57

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5266475

Name:
3-(2-((4-(3-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)ethylShow More⌵

Mol. Formula:
C23H18ClN5S

M.W.:
431.95

Type:
---

AlogP:
5.80

Polar Surface Area:
59.39

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5266287

Name:
Baicalensine A

Mol. Formula:
C42H39N2O11+

M.W.:
747.78

Type:
---

AlogP:
6.53

Polar Surface Area:
133.12

HBA:
11

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA5207982

Name:
6-Hydroxysterpuric acid

Mol. Formula:
C15H22O4

M.W.:
266.34

6 activity values

4 unique targets

Type:
---

AlogP:
1.71

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.63

DETAILS