Compounds

Type:
Small molecule

AlogP:
5.37

Polar Surface Area:
116.80

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3298189

Name:
4-(5-(1H-Imidazol-1-yl)-3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-amino-6-(2,2-dShow More⌵

Mol. Formula:
C28H23N7O2

M.W.:
489.54

Type:
Small molecule

AlogP:
5.06

Polar Surface Area:
116.80

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3298188

Name:
2-Amino-4-(3-methyl-5-(4-methyl-1H-imidazol-1-yl)-1-phenyl-1H-pyrazol-4-yl)Show More⌵

Mol. Formula:
C28H23N7O

M.W.:
473.54

Type:
Small molecule

AlogP:
5.07

Polar Surface Area:
118.57

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3298187

Name:
4-(5-(1H-Imidazol-1-yl)-3-methyl-1-phenyl-1H-pyrazol-4-yl)2-amino-6-(2-oxo-Show More⌵

Mol. Formula:
C27H21N7O

M.W.:
459.51

Type:
Small molecule

AlogP:
4.76

Polar Surface Area:
118.57

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3298186

Name:
2-Amino-4-(3-methyl-5-(4-methyl-1H-imidazol-1-yl)-1-phenyl-1H-pyrazol-4-yl)Show More⌵

Mol. Formula:
C24H19N7S

M.W.:
437.53

Type:
Small molecule

AlogP:
4.92

Polar Surface Area:
98.34

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3298038

Name:
4-(5-(1H-Imidazol-1-yl)-3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-amino-6-(thiopShow More⌵

Mol. Formula:
C23H17N7S

M.W.:
423.51

Type:
Small molecule

AlogP:
4.61

Polar Surface Area:
98.34

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3298037

Name:
2-Amino-6-(furan-2-yl)-4-(3-methyl-5-(4-methyl-1Himidazol-1-yl)-1-phenyl-1HShow More⌵

Mol. Formula:
C24H19N7O

M.W.:
421.46

11 activity values

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
111.48

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2431390

Name:
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]-3-(2-methyl-1H-benzimidazol-Show More⌵

Mol. Formula:
C22H20N4O2

M.W.:
372.43

11 activity values

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
79.51

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2431387

Name:
3-(5,6-Dichloro-2-methyl-1H-benzimidazol-1-yl)-N'-[(E)-(2-hydroxynaphthalenShow More⌵

Mol. Formula:
C22H18Cl2N4O2

M.W.:
441.32

12 activity values

Type:
Small molecule

AlogP:
5.05

Polar Surface Area:
79.51

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2298873

Name:
1-(3-Chloro-2-oxo-4-phenylazetidin-1-yl)-3-(2-oxo-2-(10H-phenothiazin-10-ylShow More⌵

Mol. Formula:
C26H21ClN4O3S

M.W.:
505.00

23 activity values

12 unique targets

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
81.75

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2298872

Name:
1-(3-Chloro-2-oxo-4-styrylazetidin-1-yl)-3-(2-oxo-2-(10H-phenothiazin-10-ylShow More⌵

Mol. Formula:
C24H19ClN4O3S

M.W.:
478.96

24 activity values

12 unique targets

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
81.75

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2297447

Name:
2-(4-Amino-2-chloro-5-methoxy-phenyl)-2-(5-chloro-2-methoxy-phenylamino)-inShow More⌵

Mol. Formula:
C23H18Cl2N2O4

M.W.:
457.31

12 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.98

Polar Surface Area:
90.65

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2262818

Name:
pregnenolone-danazol-ethylendiamine

Mol. Formula:
C50H69N3O6

M.W.:
808.12

2 activity values

Type:
Small molecule

AlogP:
8.55

Polar Surface Area:
133.75

HBA:
9

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2262817

Name:
Danazol-pregnenolone

Mol. Formula:
C47H61NO6

M.W.:
736.01

2 activity values

Type:
Small molecule

AlogP:
9.63

Polar Surface Area:
95.70

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA1922088

Name:
1-(4-(Trifluoromethoxy)benzyl)-2-(4-(trifluoromethoxy)phenyl)benzimidazole

Mol. Formula:
C22H14F6N2O2

M.W.:
452.35

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.55

Polar Surface Area:
36.28

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1922082

Name:
1-benzyl-2-phenyl-1H-benzo[d]imidazole

Mol. Formula:
C20H16N2

M.W.:
284.36

28 activity values

21 unique targets

Type:
Small molecule

AlogP:
4.75

Polar Surface Area:
17.82

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1242854

Name:
(3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-(ethylthiometShow More⌵

Mol. Formula:
C14H21N5OS

M.W.:
307.42

9 activity values

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
91.06

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA1231347

Name:
(3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-(butylthiometShow More⌵

Mol. Formula:
C16H25N5OS

M.W.:
335.48

32 activity values

8 unique targets

Type:
Small molecule

AlogP:
1.87

Polar Surface Area:
91.06

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1088592

Name:
2-(2-(4-(4-Methoxyphenyl)thiazol-2-yl)hydrazono)-1,2-diphenylethanol

Mol. Formula:
C24H21N3O2S

M.W.:
415.52

4 activity values