Compounds

ALA5271538

Name:
N1,N5-bis(2-hydroxyethyl)-N3,N3-bis(3-hydroxypropyl)benzene-1,3,5-tricarboxShow More⌵

Mol. Formula:
C19H29N3O7

M.W.:
411.46

Type:
---

AlogP:
-1.66

Polar Surface Area:
159.43

HBA:
7

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA5191797

Name:
N-methyl-4-(6-oxo-1-(2-(3-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)quiShow More⌵

Mol. Formula:
C32H29F3N6O3

M.W.:
602.62

10 activity values

6 unique targets

Type:
---

AlogP:
5.29

Polar Surface Area:
103.93

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

D6808

Name:
6(3)-(trifluoromethyl)-5(1),5(6)-dihydro-1(1)H-8-aza-2(3,6)-quinolina-5(1,3Show More⌵

Mol. Formula:
C30H25F3N6O2

M.W.:
558.56

80 activity values

17 unique targets

Type:
---

AlogP:
5.11

Polar Surface Area:
94.70

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4590914

Name:
1-(5-chloro-2-methoxyphenyl)-3-(4-(2-(1-ethyl-1H-benzo[d]imidazol-2-yl)ethyShow More⌵

Mol. Formula:
C25H25ClN4O2

M.W.:
448.95

5 activity values

2 unique targets

Type:
Unknown

AlogP:
6.15

Polar Surface Area:
68.18

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4589669

Name:
1-(3-(4-amino-7-isopropylpyrrolo[1,2-f][1,2,4]triazine-5-carbonyl)phenyl)-3Show More⌵

Mol. Formula:
C27H24N6O2

M.W.:
464.53

3 activity values

3 unique targets

Type:
Unknown

AlogP:
5.46

Polar Surface Area:
114.41

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4580964

Name:
1-(5-((9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methylthio)-1,3,4-thiaShow More⌵

Mol. Formula:
C19H16N6O2S2

M.W.:
424.51

5 activity values

2 unique targets

Type:
Unknown

AlogP:
3.79

Polar Surface Area:
101.28

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4579460

Name:
1-(3-acetylphenyl)-3-(4-(2-(1-ethyl-1H-benzo[d]imidazol-2-yl)ethyl)phenyl)uShow More⌵

Mol. Formula:
C26H26N4O2

M.W.:
426.52

5 activity values

2 unique targets

Type:
Unknown

AlogP:
5.69

Polar Surface Area:
76.02

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4578725

Name:
1-(3-chloro-4-fluorophenyl)-3-(5-((3-oxo-3,4-dihydroquinoxalin-2-yl)methyltShow More⌵

Mol. Formula:
C18H12ClFN6O2S2

M.W.:
462.92

5 activity values

2 unique targets

Type:
Unknown

AlogP:
4.50

Polar Surface Area:
112.66

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4577826

Name:
1-(4-(2-(1-methyl-1H-benzo[d]imidazol-2-yl)ethyl)phenyl)-3-(3-(methylthio)pShow More⌵

Mol. Formula:
C24H24N4OS

M.W.:
416.55

5 activity values

2 unique targets

Type:
Unknown

AlogP:
5.72

Polar Surface Area:
58.95

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4574513

Name:
1-(4-fluorophenyl)-3-(5-((9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)metShow More⌵

Mol. Formula:
C19H15FN6O2S2

M.W.:
442.50

5 activity values

2 unique targets

Type:
Unknown

AlogP:
3.93

Polar Surface Area:
101.28

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4564272

Name:
1-(5-((9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methylthio)-1,3,4-thiaShow More⌵

Mol. Formula:
C20H18N6O2S2

M.W.:
438.54

5 activity values

2 unique targets

Type:
Unknown

AlogP:
4.10

Polar Surface Area:
101.28

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4563845

Name:
1-(4-(2-(1-methyl-1H-benzo[d]imidazol-2-yl)ethyl)phenyl)-3-(2-(trifluorometShow More⌵

Mol. Formula:
C24H21F3N4O

M.W.:
438.45

5 activity values

2 unique targets

Type:
Unknown

AlogP:
6.02

Polar Surface Area:
58.95

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4558719

Name:
1-(5-((7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methylthio)-1,3,4-thiaShow More⌵

Mol. Formula:
C20H17ClN6O2S2

M.W.:
472.98

5 activity values

2 unique targets

Type:
Unknown

AlogP:
4.75

Polar Surface Area:
101.28

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4558108

Name:
ethyl 2-(3-(5-((8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methylthio)-1Show More⌵

Mol. Formula:
C22H20N6O4S2

M.W.:
496.57

5 activity values

2 unique targets

Type:
Unknown

AlogP:
3.97

Polar Surface Area:
127.58

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4557960

Name:
1-(4-(2-(1-methyl-1H-benzo[d]imidazol-2-yl)ethyl)phenyl)-3-(3-(trifluorometShow More⌵

Mol. Formula:
C24H21F3N4O

M.W.:
438.45

5 activity values

2 unique targets

Type:
Unknown

AlogP:
6.02

Polar Surface Area:
58.95

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4536799

Name:
1-(5-((3-oxo-3,4-dihydroquinoxalin-2-yl)methylthio)-1,3,4-thiadiazol-2-yl)-Show More⌵

Mol. Formula:
C18H14N6O2S2

M.W.:
410.48

5 activity values

2 unique targets

Type:
Unknown

AlogP:
3.71

Polar Surface Area:
112.66

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4532509

Name:
1-(2-chloro-4-methylphenyl)-3-(5-((7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidinShow More⌵

Mol. Formula:
C20H17ClN6O2S2

M.W.:
472.98

5 activity values

2 unique targets

Type:
Unknown

AlogP:
4.75

Polar Surface Area:
101.28

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4531238

Name:
1-(3,4-dimethoxyphenyl)-3-(5-((9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yShow More⌵

Mol. Formula:
C21H20N6O4S2

M.W.:
484.56

5 activity values

2 unique targets

Type:
Unknown

AlogP:
3.81

Polar Surface Area:
119.74

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4520451

Name:
1-(3-bromophenyl)-3-(4-(2-(1-methyl-1H-benzo[d]imidazol-2-yl)ethyl)phenyl)uShow More⌵

Mol. Formula:
C23H21BrN4O

M.W.:
449.35

5 activity values

2 unique targets

Type:
Unknown

AlogP:
5.77

Polar Surface Area:
58.95

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4520177

Name:
1-(2-chlorophenyl)-3-(4-(2-(1-methyl-1H-benzo[d]imidazol-2-yl)ethyl)phenyl)Show More⌵

Mol. Formula:
C23H21ClN4O

M.W.:
404.90

5 activity values

2 unique targets

Type:
Unknown

AlogP:
5.66

Polar Surface Area:
58.95

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS