Compounds

ALA3143540

Name:
4-Amino-1-((3R,4R,5R)-3-fluoromethyl-4-hydroxy-5-hydroxymethyl-tetrahydro-fShow More⌵

Mol. Formula:
C10H14FN3O4

M.W.:
259.24

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
-1.34

Polar Surface Area:
110.60

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA485608

Name:
5-(2-Methoxycarbonylanilino)-10-methyl-2-phenylpyrimido[4,5-b]quinolin-4(10Show More⌵

Mol. Formula:
C26H20N4O3

M.W.:
436.47

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
86.11

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA484576

Name:
10-Methyl-2-phenyl-5-(p-toluidino)pyrimido[4,5-b]-quinolin-4(10H)-one

Mol. Formula:
C25H20N4O

M.W.:
392.46

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.15

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA484575

Name:
10-Methyl-2-phenyl-5-(3,4-xylidino)pyrimido[4,5-b]-quinolin-4(10H)-one

Mol. Formula:
C26H22N4O

M.W.:
406.49

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA483567

Name:
5-Benzylamino-10-ethyl-7-methyl-2-phenylpyrimido[4,5-b]quinolin-4(10H)-one

Mol. Formula:
C27H24N4O

M.W.:
420.52

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.50

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA484396

Name:
10-Ethyl-7-methyl-5-(n-octylamino)-2-phenylpyrimido[4,5-b]quinolin-4(10H)-oShow More⌵

Mol. Formula:
C28H34N4O

M.W.:
442.61

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.66

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA484212

Name:
5-(n-Butylamino)-10-ethyl-7-methyl-2-phenylpyrimido[4,5-b]quinolin-4(10H)-oShow More⌵

Mol. Formula:
C24H26N4O

M.W.:
386.50

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.10

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA484211

Name:
7,10-Dimethyl-5-(n-octylamino)-2-phenylpyrimido[4,5-b]quinolin-4(10H)-one

Mol. Formula:
C27H32N4O

M.W.:
428.58

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.18

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA485401

Name:
5-(n-Butylamino)-7,10-dimethyl-2-phenylpyrimido[4,5-b]quinolin-4(10H)-one

Mol. Formula:
C23H24N4O

M.W.:
372.47

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA485400

Name:
10-Ethyl-5-phenethylamino-2-phenylpyrimido[4,5-b]quinolin-4(10H)-one

Mol. Formula:
C27H24N4O

M.W.:
420.52

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.24

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA520822

Name:
5-Benzylamino-10-ethyl-2-phenylpyrimido[4,5-b]quinolin-4(10H)-one

Mol. Formula:
C26H22N4O

M.W.:
406.49

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.20

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA485392

Name:
10-Ethyl-5-(n-octylamino)-2-phenylpyrimido[4,5-b]quinolin-4(10H)-one

Mol. Formula:
C27H32N4O

M.W.:
428.58

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.36

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA485391

Name:
5-(n-Butylamino)-10-ethyl-2-phenylpyrimido[4,5-b]-quinolin-4(10H)-one

Mol. Formula:
C23H24N4O

M.W.:
372.47

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.80

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA519531

Name:
10-Methyl-5-phenethylamino-2-phenylpyrimido[4,5-b]-quinolin-4(10H)-one

Mol. Formula:
C26H22N4O

M.W.:
406.49

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.75

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA519831

Name:
5-Benzylamino-10-methyl-2-phenylpyrimidio[4,5-b]-quinolin-4(10H)-one

Mol. Formula:
C25H20N4O

M.W.:
392.46

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA484017

Name:
10-Methyl-5-(n-octylamino)-2-phenylpyrimido[4,5-b]-quinolin-4(10H)-one

Mol. Formula:
C26H30N4O

M.W.:
414.55

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.87

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA484016

Name:
5-(n-Butylamino)-10-methyl-2-phenylpyrimido[4,5-b]-quinolin-4(10H)-one

Mol. Formula:
C22H22N4O

M.W.:
358.45

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.31

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA483603

Name:
10-Methyl-5-(n-propylamino)-2-phenylpyrimido[4,5-b]-quinolin-4(10H)-one

Mol. Formula:
C21H20N4O

M.W.:
344.42

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.92

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA448329

Name:
3'-8'-Diphenyl-5'-deazacholest-2,4-dieno[2,3-g]pteridine-2',4'(3'H,8'H)-dioShow More⌵

Mol. Formula:
C44H53N3O2

M.W.:
655.93

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
10.04

Polar Surface Area:
56.89

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA445788

Name:
8'-Methyl-3-phenyl-5'-deazacholest-2,4-dieno[2,3-g]pteridine-2',4'(3'H,8'H)Show More⌵

Mol. Formula:
C39H51N3O2

M.W.:
593.86

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
8.58

Polar Surface Area:
56.89

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS