Compounds

ALA2253037

Name:
dihydroerucalexin

Mol. Formula:
C12H14N2O2S2

M.W.:
282.39

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
45.06

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2253035

Name:
rac-erucalexin

Mol. Formula:
C12H12N2O2S2

M.W.:
280.37

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
41.90

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2253033

Name:
rapalexin A

Mol. Formula:
C10H8N2OS

M.W.:
204.25

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
37.38

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

ALA2251567

Name:
Harzianopyridone

Mol. Formula:
C14H19NO5

M.W.:
281.31

17 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.88

Polar Surface Area:
88.62

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2251565

Name:
4-(hexa-2,4-dienyl)-3-(2-oxopropyl)furan-2(5H)-one

Mol. Formula:
C13H16O3

M.W.:
220.27

20 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2251564

Name:
(S)-((S)-7-methyl-6,8-dioxo-3-(penta-1,3-dienyl)-7,8-dihydro-6H-isochromen-Show More⌵

Mol. Formula:
C18H18O6

M.W.:
330.34

18 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.68

Polar Surface Area:
89.90

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2229817

Name:
Nb-acetyl-2-indolylmethanamine

Mol. Formula:
C11H12N2O

M.W.:
188.23

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
44.89

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.74

DETAILS

1-(1H-indol-2-yl)methanamine

Name:
2-indolylmethanamine

Mol. Formula:
C9H10N2

M.W.:
146.19

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
41.81

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA2229815

Name:
S-methyl 3-(3-indolyl)propyldithiocarbonate

Mol. Formula:
C13H15NOS2

M.W.:
265.40

5 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
25.02

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2229814

Name:
S-methyl benzimidazolyldithiocarbamate

Mol. Formula:
C9H8N2S2

M.W.:
208.31

24 activity values

15 unique targets

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
17.82

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2229813

Name:
S-methyl 4-biphenyl-4-methyldithiocarbamate

Mol. Formula:
C15H15NS2

M.W.:
273.43

6 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
12.03

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2229812

Name:
1-methoxyisobrassinin

Mol. Formula:
C12H14N2OS2

M.W.:
266.39

6 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
26.19

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

3-Indolepropanol

Name:
3-(3-indolyl)-1-propanol

Mol. Formula:
C11H13NO

M.W.:
175.23

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.09

Polar Surface Area:
36.02

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.74

DETAILS

ALA2229709

Name:
Nb-acetyl-3-(3-indolyl)propanamine

Mol. Formula:
C13H16N2O

M.W.:
216.28

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
44.89

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

3-(Indol-3-yl)propanamine

Name:
3-(3-indolyl)propanamine

Mol. Formula:
C11H14N2

M.W.:
174.25

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
41.81

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS

ALA2229707

Name:
N-acetyl-4-biphenylmethanamine

Mol. Formula:
C15H15NO

M.W.:
225.29

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA2229706

Name:
Nb-acetyl-1-methoxy-2-indolylmethanamine

Mol. Formula:
C12H14N2O2

M.W.:
218.26

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.34

Polar Surface Area:
43.26

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

ALA2229705

Name:
1-methoxy-2-indolylmethanamine

Mol. Formula:
C10H12N2O

M.W.:
176.22

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.16

Polar Surface Area:
40.18

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA103746

Name:
3-[1-di(methylsulfanyl)methyleneamino-(E)-methylidene]-1-methoxy-2-indolinoShow More⌵

Mol. Formula:
C13H14N2O2S2

M.W.:
294.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
41.90

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA318151

Name:
1-Methoxy-1H-indole-3-carboxylic acid methyl ester

Mol. Formula:
C11H11NO3

M.W.:
205.21

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.49

Polar Surface Area:
40.46

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS