Compounds

Type:
Small molecule

AlogP:
2.43

Polar Surface Area:
78.13

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3116093

Name:
5-(3'-Methyl-4'-hydroxy-2'-butenoxy)-6,7-methylend
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Mol. Formula:
C15H14O6

M.W.:
290.27

Type:
Small molecule

AlogP:
1.84

Polar Surface Area:
78.13

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3116092

Name:
2-methyl-4-(6-oxo-6H-[1,3]dioxolo[4,5-g]chromen-9-
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Mol. Formula:
C15H12O6

M.W.:
288.25

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
74.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3116091

Name:
9-(3-hydroxy-3-methyl-2-oxobutoxy)-6H-[1,3]dioxolo
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Mol. Formula:
C15H14O7

M.W.:
306.27

Type:
Small molecule

AlogP:
1.24

Polar Surface Area:
95.20

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3115524

Name:
(R)-methyl2-(2-(5-(3,5-dibromo-2-hydroxyphenyl)-3-
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Mol. Formula:
C15H16Br2N2O4S

M.W.:
480.18

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
79.20

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3115522

Name:
(R)-1-(5-(3,5-dibromo-2-hydroxyphenyl)-3-methyl-4,
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Mol. Formula:
C15H18Br2N2O2S

M.W.:
450.20

9 activity values

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
52.90

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3115516

Name:
(R)-3-(1-(2-(4-bromophenylthio)acetyl)-5-(4-(trifl
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Mol. Formula:
C27H18BrF3N2O3S

M.W.:
587.42

Type:
Small molecule

AlogP:
7.04

Polar Surface Area:
62.88

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3115514

Name:
(R)-3-(1-(2-(butylthio)acetyl)-5-(4-(trifluorometh
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Mol. Formula:
C25H23F3N2O3S

M.W.:
488.53

7 activity values

Type:
Small molecule

AlogP:
6.02

Polar Surface Area:
62.88

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3115513

Name:
(R)-3-(1-(2-(pyrimidin-2-ylthio)acetyl)-5-(2-(trif
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Mol. Formula:
C25H17F3N4O3S

M.W.:
510.50

Type:
Small molecule

AlogP:
5.07

Polar Surface Area:
88.66

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3115509

Name:
(R)-3-(1-(2-(butylthio)acetyl)-5-(2-(trifluorometh
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Mol. Formula:
C25H23F3N2O3S

M.W.:
488.53

Type:
Small molecule

AlogP:
6.02

Polar Surface Area:
62.88

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2336667

Name:
2-((4-Ethylpiperazin-1-yl)methyl)-1H-anthra[1,2-d]
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Mol. Formula:
C22H22N4O2

M.W.:
374.44

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.48

Polar Surface Area:
69.30

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2336666

Name:
2-((4-Methylpiperazin-1-yl)methyl)-1H-anthra[1,2-d
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Mol. Formula:
C21H20N4O2

M.W.:
360.42

69 activity values

59 unique targets

Type:
Small molecule

AlogP:
2.09

Polar Surface Area:
69.30

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2336662

Name:
2-((4-(3-(Piperidin-4-yl)propyl)piperidin-1-yl)met
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Mol. Formula:
C29H34N4O2

M.W.:
470.62

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.72

Polar Surface Area:
78.09

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA507646

Name:
6,2',3',4'-Tetra-O-acetyl-10,6'-di-O-(tert-butyldi
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Mol. Formula:
C53H64O13Si2

M.W.:
965.25

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA443150

Name:
10,6'-Di-O-oleylcatalpol

Mol. Formula:
C51H90O10

M.W.:
863.27

Type:
Small molecule

AlogP:
10.53

Polar Surface Area:
139.60

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
38

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA502128

Name:
Per-O-acetylcatalpol

Mol. Formula:
C27H34O16

M.W.:
614.55

Type:
Small molecule

AlogP:
-0.17

Polar Surface Area:
198.02

HBA:
16

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA471185

Name:
Dihydrocatalpol

Cas Number:
6736-86-3

Mol. Formula:
C15H24O10

M.W.:
364.35

Type:
Small molecule

AlogP:
-3.71

Polar Surface Area:
161.60

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA388102

Name:
[2-(1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-eth
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Mol. Formula:
C17H19N2O2+

M.W.:
283.35

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
37.38

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA224755

Name:
2,9-bis-(2-piperidin-1-yl-ethyl)-1,2,3,8,9,10-hexa
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Mol. Formula:
C38H44N4

M.W.:
556.80

24 activity values

Type:
Small molecule

AlogP:
7.34

Polar Surface Area:
12.96

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA224754

Name:
trimethyl(2-{6,8,17,19-tetraoxo-18-[2-(trimethylaz
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Mol. Formula:
C34H34N4O4+2

M.W.:
562.67

23 activity values