Compounds

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
55.12

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3913485

Name:
N-(3,5-Bis(trifluoromethyl)benzyl)-N-((2-(5-isopropyl-2-methoxyphenyl)-5,5-Show More⌵

Mol. Formula:
C36H39F6N5O

M.W.:
671.73

8 activity values

Type:
Small molecule

AlogP:
9.72

Polar Surface Area:
56.07

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3770575

Name:
Ethyl 4-(3-((4-fluoro-N-(3-phenoxyphenyl)phenyl)sulfonamido)propanamido)benShow More⌵

Mol. Formula:
C30H27FN2O6S

M.W.:
562.62

Type:
Small molecule

AlogP:
6.02

Polar Surface Area:
102.01

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3590141

Name:
4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy)butaShow More⌵

Mol. Formula:
C19H24F6O4

M.W.:
430.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.15

Polar Surface Area:
66.76

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3588895

Name:
9,11-dehydrocortexolone-17alpha-butyrate

Mol. Formula:
C25H34O5

M.W.:
414.54

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.08

Polar Surface Area:
80.67

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3588894

Name:
cortexolone-17alpha,21-dipropionate

Mol. Formula:
C27H38O6

M.W.:
458.60

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.73

Polar Surface Area:
86.74

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3120790

Name:
(2S)-Benzyl2-((((2R,3R,4R,5R)-5-(4-Aminopyrrolo[1,2-f]-[1,2,4]triazin-7-yl)Show More⌵

Mol. Formula:
C29H31N6O8P

M.W.:
622.58

11 activity values

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
203.55

HBA:
13

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA3120787

Name:
(2S)-cyclo-Pentyl2-((((2R,3R,4R,5R)-5-(4-Aminopyrrolo[1,2-f][1,2,4]triazin-Show More⌵

Mol. Formula:
C27H33N6O8P

M.W.:
600.57

Type:
Small molecule

AlogP:
2.21

Polar Surface Area:
203.55

HBA:
13

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3120783

Name:
(2S)-Ethyl2-((((2R,3R,4R,5R)-5-(4-Aminopyrrolo[1,2-f][1,2,4]-triazin-7-yl)-Show More⌵

Mol. Formula:
C24H29N6O8P

M.W.:
560.50

Type:
Small molecule

AlogP:
1.29

Polar Surface Area:
203.55

HBA:
13

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3120782

Name:
(2S)-Methyl2-((((2R,3R,4R,5R)-5-(4-Aminopyrrolo[1,2-f]-[1,2,4]triazin-7-yl)Show More⌵

Mol. Formula:
C23H27N6O8P

M.W.:
546.48

Type:
Small molecule

AlogP:
0.90

Polar Surface Area:
203.55

HBA:
13

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3092427

Name:
N2-Tert-butyl-N4-(4-(4-(tert-butylamino)-6-(phenylamino)-1,3,5-triazin-2-ylShow More⌵

Mol. Formula:
C30H41N11O

M.W.:
571.73

Type:
Small molecule

AlogP:
6.24

Polar Surface Area:
146.72

HBA:
12

HBD:
5

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA2419785

Name:
(E)-4-(3,4-Dimethoxystyryl)-6-(methylthio)pyrimidin-2-amine

Mol. Formula:
C15H17N3O2S

M.W.:
303.39

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
70.26

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2419784

Name:
(E)-4-(4-Methoxystyryl)-6-(methylthio)pyrimidin-2-amine

Mol. Formula:
C14H15N3OS

M.W.:
273.36

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
61.03

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2419783

Name:
(E)-4-(Methylthio)-6-(3,4,5-trimethoxystyryl)pyrimidin-2-amine

Mol. Formula:
C16H19N3O3S

M.W.:
333.41

4 activity values

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
79.49

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2419782

Name:
(E)-N4-(4-methoxyphenyl)-6-(4-((tetrahydro-2H-pyran-2-yl)oxy)styryl)pyrimidShow More⌵

Mol. Formula:
C24H26N4O3

M.W.:
418.50

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
91.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA2419781

Name:
(E)-6-(4-(Benzyloxy)styryl)-N4-(4-methoxyphenyl)pyrimidine-2,4-diamine

Mol. Formula:
C26H24N4O2

M.W.:
424.50

Type:
Small molecule

AlogP:
5.56

Polar Surface Area:
82.29

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2419780

Name:
Sodium(E)-4-(2-(2-amino-6-(methylthio)pyrimidin-4-yl)vinyl)phenyl sulphate

Mol. Formula:
C13H12N3NaO4S2

M.W.:
361.38

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
115.40

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2419779

Name:
(E)-4-(2-(2-Amino-6-(methylthio)pyrimidin-4-yl)vinyl)phenol

Mol. Formula:
C13H13N3OS

M.W.:
259.33

4 activity values

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
72.03

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2419778

Name:
(E)-4-(Methylthio)-6-(4-(tetrahydro-2H-pyran-2-yloxy)styryl)pyrimidin-2-amiShow More⌵

Mol. Formula:
C18H21N3O2S

M.W.:
343.45

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
70.26

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2419777

Name:
(E)-4-(2-(2-Amino-6-(methylthio)pyrimidin-4-yl)vinyl)-2-methoxyphenol

Mol. Formula:
C14H15N3O2S

M.W.:
289.36

4 activity values