Compounds

ALA2296449

Name:
2-[1-(4-chlorophenylamino)-4,5-dimethyl-1H-imidazo
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Mol. Formula:
C16H16ClN5OS2

M.W.:
393.93

60 activity values

60 unique targets

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
71.84

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3627838

Name:
10-Chloro-6-morpholino-12H-thiochromeno[2,3-c]quin
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Mol. Formula:
C20H15ClN2O2S

M.W.:
382.87

63 activity values

48 unique targets

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
42.43

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3627837

Name:
10-Chloro-6-(4-phenylpiperazin-1-yl)-12H-thiochrom
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Mol. Formula:
C26H20ClN3OS

M.W.:
457.99

63 activity values

48 unique targets

Type:
Small molecule

AlogP:
5.94

Polar Surface Area:
36.44

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA2415047

Name:
6-Phenyl-4-(1-piperidinyl)-2-thioxo-1,2-dihydropyr
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Mol. Formula:
C16H16N4S

M.W.:
296.40

12 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.67

Polar Surface Area:
55.71

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2403112

Name:
N1-(anthracen-9-ylmethyl)-N4-(4-(methylamino)butyl
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Mol. Formula:
C24H34ClN3

M.W.:
400.01

11 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
36.09

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA2403111

Name:
N1,N1'-[Anthracene-9,10-diylbis(methylene)]bis{N4-
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Mol. Formula:
C34H57ClN6

M.W.:
585.33

13 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.91

Polar Surface Area:
72.18

HBA:
6

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2403110

Name:
N1,N1'-(naphthalene-1,4-diylbis(methylene))bis(N4-
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Mol. Formula:
C30H55ClN6

M.W.:
535.27

25 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
72.18

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA2403109

Name:
N1,N1'-[1,4-Phenylenebis(methylene)]bis{N4-[4-(met
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Mol. Formula:
C26H53ClN6

M.W.:
485.21

13 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
72.18

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA1927857

Name:
(2R,4aR,9aR)-7-(4-((E)-3,7-dimethylocta-2,6-dienyl
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Mol. Formula:
C38H50O6

M.W.:
602.81

176 activity values

58 unique targets

Type:
Small molecule

AlogP:
8.39

Polar Surface Area:
74.22

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA1258043

Name:
neopetrosiamine A

Mol. Formula:
C30H52N2

M.W.:
440.76

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
7.46

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA477722

Name:
palauolol

Mol. Formula:
C25H38O4

M.W.:
402.58

14 activity values

12 unique targets

Type:
Small molecule

AlogP:
5.06

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA516434

Name:
thorectandrol B

Mol. Formula:
C27H42O5

M.W.:
446.63

14 activity values

12 unique targets

Type:
Small molecule

AlogP:
5.37

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA499485

Name:
(E/Z)-3-epi-29-hydroxystelliferin E

Mol. Formula:
C34H50O6

M.W.:
554.77

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.83

Polar Surface Area:
89.90

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA474075

Name:
(E/Z)-29-hydroxystelliferin A

Mol. Formula:
C32H48O5

M.W.:
512.73

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.26

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA504332

Name:
(E/Z)-29-hydroxystelliferin E

Mol. Formula:
C34H50O6

M.W.:
554.77

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.83

Polar Surface Area:
89.90

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA463450

Name:
thorectandrol C

Mol. Formula:
C27H40O5

M.W.:
444.61

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
5.29

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA446595

Name:
thorectandrol A

Mol. Formula:
C25H38O3

M.W.:
386.58

14 activity values

12 unique targets

Type:
Small molecule

AlogP:
5.75

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA184059

Name:
(S)-7-Methoxy-8-(3-{4-[5-(4-methyl-piperazin-1-yl)
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Mol. Formula:
C34H38N6O4

M.W.:
594.72

45 activity values

29 unique targets

Type:
Small molecule

AlogP:
5.16

Polar Surface Area:
95.52

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS