Compounds

ALA4855595

Name:
1-phenyl-4-(piperazin-1-yl)quinolin-2(1H)-one

Mol. Formula:
C19H19N3O

M.W.:
305.38

4 activity values

4 unique targets

Type:
Unknown

AlogP:
2.40

Polar Surface Area:
37.27

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4787090

Name:
3-(2,4-dimethoxyphenyl)-5-methylthiazolo[4,5-d]pyrimidine-2,7(3H,6H)-dione

Mol. Formula:
C14H13N3O4S

M.W.:
319.34

2 activity values

2 unique targets

Type:
Unknown

AlogP:
1.46

Polar Surface Area:
86.21

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4546072

Name:
5,5'-(8-(4-methyl-2-oxo-2H-chromen-7-yloxy)imidazo[1,2-a]pyrazine-3,6-diyl)Show More⌵

Mol. Formula:
C24H17B2N3O7S2

M.W.:
545.17

1 activity values

1 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4127227

Name:
Crassalactone C

Mol. Formula:
C22H20O6

M.W.:
380.40

60 activity values

60 unique targets

Type:
Small molecule

AlogP:
2.43

Polar Surface Area:
82.06

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4100212

Name:
bis-(((1aR,7aS,10aS,10bS,E)-1a-Methyl-8-methylene-9-oxo-1a,2,3, 6,7,7a,8,9,Show More⌵

Mol. Formula:
C47H66N2O12

M.W.:
851.05

59 activity values

58 unique targets

Type:
Small molecule

AlogP:
6.11

Polar Surface Area:
188.46

HBA:
12

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA4082204

Name:
bis(((1aR,7aS,10aS,10bS,E)-1a-Methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10Show More⌵

Mol. Formula:
C46H64N2O12

M.W.:
837.02

59 activity values

58 unique targets

Type:
Small molecule

AlogP:
5.72

Polar Surface Area:
188.46

HBA:
12

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA4078391

Name:
((1aR,7aS,10aS,10bS,E)-1a-Methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10Show More⌵

Mol. Formula:
C25H35NO6

M.W.:
445.56

60 activity values

58 unique targets

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
85.44

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4067323

Name:
((1aR,7aS,10aS,10bS,E)-1a-Methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10Show More⌵

Mol. Formula:
C25H29ClN2O6

M.W.:
488.97

59 activity values

58 unique targets

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
107.12

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA2425295

Name:
5-Amino-N-(2,4-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triaShow More⌵

Mol. Formula:
C18H16F3N5O3

M.W.:
407.35

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
104.29

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2415041

Name:
4-Chloro-6-phenyl-2-thioxo-1,2-dihydropyrimidine-5-carbonitrile

Mol. Formula:
C11H6ClN3S

M.W.:
247.71

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
52.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2415035

Name:
2-(Oxiran-2-ylmethylthio)-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitriShow More⌵

Mol. Formula:
C14H11N3O2S

M.W.:
285.33

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
82.07

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2414933

Name:
5-[5-(4-Methoxyphenyl)-3-naphthalen-2-yl-4,5-dihydropyrazol-1-yl]-3-piperidShow More⌵

Mol. Formula:
C29H30N4O3S

M.W.:
514.65

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
65.45

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2375395

Name:
4-(morpholin-4-yl)-2-(2-pyridyl)-5,6,7,8,9,10-hexahydrocycloocta [4,5]thienShow More⌵

Mol. Formula:
C21H24N4OS

M.W.:
380.52

58 activity values

57 unique targets

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
51.14

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2375391

Name:
4-(4-methylpiperazin-1-yl)-2-(4-pyridyl)-5,6,7,8,9,10-hexahydrocycloocta [4Show More⌵

Mol. Formula:
C22H27N5S

M.W.:
393.56

56 activity values

55 unique targets

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
45.15

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2375389

Name:
4-(4-phenylpiperazin-1-yl)-2-(4-pyridyl)-5,6,7,8,9,10-hexahydrocycloocta [4Show More⌵

Mol. Formula:
C27H29N5S

M.W.:
455.63

51 activity values

50 unique targets

Type:
Small molecule

AlogP:
5.74

Polar Surface Area:
45.15

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2335263

Name:
1-(1H-benzo[d]imidazol-2-yl)-3-(5-mercapto-1,3,4-oxadiazol-2-yl)propan-1-onShow More⌵

Mol. Formula:
C12H10N4O2S

M.W.:
274.30

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
84.67

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA2326877

Name:
5-((1-(1-naphthoyl)-1H-indol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(Show More⌵

Mol. Formula:
C24H15N3O3S

M.W.:
425.47

32 activity values

16 unique targets

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
80.20

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2262441

Name:
2,6-Dichloro-9-[[p-(chloromethyl)phenyl]methyl]purine

Mol. Formula:
C13H9Cl3N4

M.W.:
327.60

171 activity values

56 unique targets

Type:
Small molecule

AlogP:
3.92

Polar Surface Area:
43.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2235187

Name:
1-benzyl-6-(4-bromophenyl)-4-(1-methyl-1H-pyrrol-2-yl)-2-oxo-1,2-dihydropyrShow More⌵

Mol. Formula:
C24H18BrN3O

M.W.:
444.33

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.20

Polar Surface Area:
50.72

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2235182

Name:
6-(3,4-dimethoxyphenyl)-4-(1-methyl-1H-pyrrol-2-yl)-1-nitroso-2-oxo-1,2-dihShow More⌵

Mol. Formula:
C19H16N4O4

M.W.:
364.36

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
98.61

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS