Compounds

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
142.20

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3359826

Name:
(S)-2-((S)-2-amino-3-methylbutanamido)-N-((3R,4S,5S)-3-methoxy-1-((S)-2-((1Show More⌵

Mol. Formula:
C40H64N6O6S

M.W.:
757.06

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
156.19

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3359825

Name:
(S)-N-((3R,4S,5S)-3-methoxy-1-((S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-((Show More⌵

Mol. Formula:
C39H62N6O6S

M.W.:
743.03

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
142.20

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3359824

Name:
(S)-N-((3R,4S,5S)-3-methoxy-1-((S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-((Show More⌵

Mol. Formula:
C38H60N6O6S

M.W.:
729.00

Type:
Small molecule

AlogP:
3.82

Polar Surface Area:
142.20

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

MMAF

Name:
(S)-2-((2R,3R)-3-((S)-1-((3R,4S,5S)-4-((S)-N,3-dimethyl-2-((S)-3-methyl-2-(Show More⌵

Mol. Formula:
C39H65N5O8

M.W.:
731.98

18 activity values

12 unique targets

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
166.61

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA1808134

Name:
(S)-3-(1H-indol-3-yl)-2-((5-oxo-1,3-diphenyl-1H-pyrazol-4(5H)-ylidene)methyShow More⌵

Mol. Formula:
C27H22N4O3

M.W.:
450.50

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
97.79

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA1808133

Name:
(S)-3-(1H-imidazol-4-yl)-2-((5-oxo-1,3-diphenyl-1H-pyrazol-4(5H)-ylidene)meShow More⌵

Mol. Formula:
C22H19N5O3

M.W.:
401.43

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
110.68

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1808132

Name:
(S)-3-(4-hydroxyphenyl)-2-((5-oxo-1,3-diphenyl-1H-pyrazol-4(5H)-ylidene)metShow More⌵

Mol. Formula:
C25H21N3O4

M.W.:
427.46

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
102.23

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1808131

Name:
(S)-3-hydroxy-2-((5-oxo-1,3-diphenyl-1H-pyrazol-4(5H)-ylidene)methylamino)pShow More⌵

Mol. Formula:
C19H17N3O4

M.W.:
351.36

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
102.23

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1808130

Name:
(R)-3-(methylthio)-2-((5-oxo-1,3-diphenyl-1H-pyrazol-4(5H)-ylidene)methylamShow More⌵

Mol. Formula:
C20H19N3O3S

M.W.:
381.46

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
82.00

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1808129

Name:
(S)-4-(methylthio)-2-((5-oxo-1,3-diphenyl-1H-pyrazol-4(5H)-ylidene)methylamShow More⌵

Mol. Formula:
C21H21N3O3S

M.W.:
395.48

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
82.00

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1808128

Name:
(R)-2-((5-oxo-1,3-diphenyl-1H-pyrazol-4(5H)-ylidene)methylamino)-3-phenylprShow More⌵

Mol. Formula:
C25H21N3O3

M.W.:
411.46

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
82.00

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1808127

Name:
(S)-2-((5-oxo-1,3-diphenyl-1H-pyrazol-4(5H)-ylidene)methylamino)-3-phenylprShow More⌵

Mol. Formula:
C25H21N3O3

M.W.:
411.46

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
82.00

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1808126

Name:
1,3-diphenyl-4-((5-phenyl-1H-pyrazol-3-ylamino)methylene)-1H-pyrazol-5(4H)-Show More⌵

Mol. Formula:
C25H19N5O

M.W.:
405.46

Type:
Small molecule

AlogP:
4.82

Polar Surface Area:
73.38

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA1808125

Name:
4-((1H-pyrazol-3-ylamino)methylene)-1,3-diphenyl-1H-pyrazol-5(4H)-one

Mol. Formula:
C19H15N5O

M.W.:
329.36

8 activity values

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
73.38

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1808124

Name:
4-((5-methyl-1H-pyrazol-3-ylamino)methylene)-1,3-diphenyl-1H-pyrazol-5(4H)-Show More⌵

Mol. Formula:
C20H17N5O

M.W.:
343.39

8 activity values

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
73.38

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1808123

Name:
4-((5-(furan-2-yl)-1H-pyrazol-3-ylamino)methylene)-1,3-diphenyl-1H-pyrazol-Show More⌵

Mol. Formula:
C23H17N5O2

M.W.:
395.42

8 activity values

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
86.52

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1808122

Name:
ethyl 3-((5-oxo-1,3-diphenyl-1H-pyrazol-4(5H)-ylidene)methylamino)-1H-pyrazShow More⌵

Mol. Formula:
C22H19N5O3

M.W.:
401.43

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
99.68

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1808121

Name:
(S)-3-(1H-indol-3-yl)-2-((5-oxo-3-phenyl-1H-pyrazol-4(5H)-ylidene)methylamiShow More⌵

Mol. Formula:
C21H18N4O3

M.W.:
374.40

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
106.58

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1807416

Name:
(S)-3-(1H-imidazol-4-yl)-2-((5-oxo-3-phenyl-1H-pyrazol-4(5H)-ylidene)methylShow More⌵

Mol. Formula:
C16H15N5O3

M.W.:
325.33