Compounds

Type:
---

AlogP:
4.79

Polar Surface Area:
65.34

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5206872

Name:
2-[(2-isopropyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-phenyl-bShow More⌵

Mol. Formula:
C23H24N4O2S

M.W.:
420.54

Type:
---

AlogP:
4.45

Polar Surface Area:
74.13

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA5204471

Name:
4-[(7-isopentyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)methyl]piperazine-1-carboShow More⌵

Mol. Formula:
C18H29N7O3

M.W.:
391.48

Type:
---

AlogP:
-0.32

Polar Surface Area:
111.39

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5203002

Name:
5-[1-(2,3,3a,7a-tetrahydroindole-1-carbonyl)propylsulfanyl]-2-isobutyl-2H-iShow More⌵

Mol. Formula:
C26H30N4O2S

M.W.:
462.62

Type:
---

AlogP:
4.55

Polar Surface Area:
65.34

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5199662

Name:
4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-3-methylbenzaldehyde

Mol. Formula:
C21H12F2O4

M.W.:
366.32

Type:
---

AlogP:
4.67

Polar Surface Area:
67.51

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA5197861

Name:
N-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-N-[(2-fluorophenyl)methyl]-3-[4-(Show More⌵

Mol. Formula:
C30H36FN5O4

M.W.:
549.65

Type:
---

AlogP:
2.73

Polar Surface Area:
87.86

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA5195968

Name:
2-[(5E)-2,4-dioxo-5-[[4-[(4-oxo-3-phenyl-quinazolin-2-yl)methoxy]phenyl]metShow More⌵

Mol. Formula:
C27H19N3O6S

M.W.:
513.53

Type:
---

AlogP:
4.09

Polar Surface Area:
118.80

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA5195447

Name:
5-[1-(2,3,3a,7a-tetrahydroindole-1-carbonyl)propylsulfanyl]-2-isopropyl-2H-Show More⌵

Mol. Formula:
C25H28N4O2S

M.W.:
448.59

Type:
---

AlogP:
4.16

Polar Surface Area:
65.34

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5194704

Name:
2-[(2-isobutyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-phenyl-buShow More⌵

Mol. Formula:
C24H26N4O2S

M.W.:
434.57

Type:
---

AlogP:
4.84

Polar Surface Area:
74.13

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA5194076

Name:
N-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-3-[4-(4-isopropylbenzoyl)piperaziShow More⌵

Mol. Formula:
C31H39N5O4

M.W.:
545.68

Type:
---

AlogP:
2.90

Polar Surface Area:
87.86

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA5191150

Name:
N-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-3-[4-(4-isopropylbenzoyl)piperaziShow More⌵

Mol. Formula:
C31H36F3N5O4

M.W.:
599.65

Type:
---

AlogP:
3.61

Polar Surface Area:
87.86

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5183441

Name:
N-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-3-[4-(4-isopropylbenzoyl)piperaziShow More⌵

Mol. Formula:
C31H36F3N5O4

M.W.:
599.65

Type:
---

AlogP:
3.61

Polar Surface Area:
87.86

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5171971

Name:
N-[(2-chlorophenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-3-[4-(Show More⌵

Mol. Formula:
C30H36ClN5O4

M.W.:
566.10

Type:
---

AlogP:
3.24

Polar Surface Area:
87.86

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA5093580

Name:
3-bromo-4-(diethylamino)benzaldehyde

Mol. Formula:
C11H14BrNO

M.W.:
256.14

6 activity values

5 unique targets

Type:
Unknown

AlogP:
3.11

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5093301

Name:
3-methyl-4-(pyrrolidin-1-yl)benzaldehyde

Mol. Formula:
C12H15NO

M.W.:
189.26

5 activity values

5 unique targets

Type:
Unknown

AlogP:
2.41

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA5090970

Name:
3-chloro-4-(pyrrolidin-1-yl)benzaldehyde

Mol. Formula:
C11H12ClNO

M.W.:
209.68

Type:
Unknown

AlogP:
2.75

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.70

DETAILS

ALA5083538

Name:
3-methoxy-4-(pyrrolidin-1-yl)benzaldehyde

Mol. Formula:
C12H15NO2

M.W.:
205.26

Type:
Unknown

AlogP:
2.11

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

ALA5083058

Name:
3-bromo-4-(dipropylamino)benzaldehyde

Mol. Formula:
C13H18BrNO

M.W.:
284.20

21 activity values

7 unique targets

Type:
Unknown

AlogP:
3.89

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

4-Dipropylamino-benzaldehyde

Name:
4-(dipropylamino)benzaldehyde

Mol. Formula:
C13H19NO

M.W.:
205.30

5 activity values

5 unique targets

Type:
Unknown

AlogP:
3.13

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4878814

Name:
NA

Mol. Formula:
C22H24N2O4S4

M.W.:
508.71