Compounds

ALA4874608

Name:
(S)-2-(4-(4-(5-(4-((S)-1-carboxy-2-(1H-indol-3-yl)
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Mol. Formula:
C43H52N14O14

M.W.:
988.97

4 activity values

2 unique targets

Type:
Unknown

AlogP:
1.73

Polar Surface Area:
438.44

HBA:
20

HBD:
15

#RO5 Violations:
3

#Rotatable Bonds:
32

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA4874539

Name:
(2S,2'S)-dimethyl 2,2'-(6-(5-(4-(4,6-bis((S)-6-ami
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Mol. Formula:
C43H79N17O9

M.W.:
978.21

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.98

Polar Surface Area:
387.90

HBA:
25

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
40

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA4873887

Name:
(S)-2-(4-(4-(5-(4,6-bis((S)-1-carboxyethylamino)-1
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Mol. Formula:
C34H47N13O12

M.W.:
829.83

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.57

Polar Surface Area:
385.35

HBA:
19

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
28

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA4873297

Name:
(S)-2-(4-((S)-1-carboxy-2-(4-hydroxyphenyl)ethylam
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Mol. Formula:
C37H53N13O12

M.W.:
871.91

2 activity values

2 unique targets

Type:
Unknown

AlogP:
1.60

Polar Surface Area:
385.35

HBA:
19

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
30

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA4869647

Name:
Talaromynoid C

Mol. Formula:
C27H36O11

M.W.:
536.57

7 activity values

7 unique targets

Type:
Unknown

AlogP:
0.99

Polar Surface Area:
150.35

HBA:
11

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4869220

Name:
Talaromynoid A

Mol. Formula:
C26H32O9

M.W.:
488.53

7 activity values

7 unique targets

Type:
Unknown

AlogP:
2.51

Polar Surface Area:
117.59

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4865241

Name:
(S)-2-(4-((S)-1-carboxy-2-(4-hydroxyphenyl)ethylam
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Mol. Formula:
C16H17N5O8

M.W.:
407.34

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.27

Polar Surface Area:
215.09

HBA:
10

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5289897

Name:
(S)-2-(hydroxy(methyl)(p-tolyl)-lambda4-sulfaneyl)
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Mol. Formula:
C14H12O4S

M.W.:
276.31

Type:
---

AlogP:
1.67

Polar Surface Area:
66.43

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4858218

Name:
Talaromynoid D

Mol. Formula:
C26H32O10

M.W.:
504.53

7 activity values

7 unique targets

Type:
Unknown

AlogP:
1.38

Polar Surface Area:
130.12

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4858082

Name:
(2S,2'S)-2,2'-(6-(5-(4-(4,6-bis((S)-1-carboxyethyl
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Mol. Formula:
C27H43N13O9

M.W.:
693.72

2 activity values

2 unique targets

Type:
Unknown

AlogP:
0.19

Polar Surface Area:
327.82

HBA:
17

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA4857078

Name:
Talaromynoid H

Mol. Formula:
C25H28O10

M.W.:
488.49

9 activity values

8 unique targets

Type:
Unknown

AlogP:
0.88

Polar Surface Area:
130.12

HBA:
10

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4856726

Name:
Talaromynoid G

Mol. Formula:
C26H32O10

M.W.:
504.53

9 activity values

8 unique targets

Type:
Unknown

AlogP:
1.38

Polar Surface Area:
130.12

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA1098845

Name:
methyl 2-(3-stearoyl-1H-pyrazole-5-carboxamido)ben
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Mol. Formula:
C30H45N3O4

M.W.:
511.71

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
7.89

Polar Surface Area:
101.15

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA1096490

Name:
1-methyl-5-phenyl-3-stearoylpyrrolo[3,4-c]pyrazole
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Mol. Formula:
C30H43N3O3

M.W.:
493.69

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
7.66

Polar Surface Area:
72.27

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA1097794

Name:
5-(naphthalen-1-yl)-3-stearoylpyrrolo[3,4-c]pyrazo
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Mol. Formula:
C33H43N3O3

M.W.:
529.73

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.81

Polar Surface Area:
83.13

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA1097793

Name:
5-cyclohexyl-3-stearoylpyrrolo[3,4-c]pyrazole-4,6(
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Mol. Formula:
C29H47N3O3

M.W.:
485.71

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
7.78

Polar Surface Area:
83.13

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA1098821

Name:
methyl 3-(4,6-dioxo-3-stearoylpyrrolo[3,4-c]pyrazo
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Mol. Formula:
C29H41N3O5S

M.W.:
543.73

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
7.50

Polar Surface Area:
109.43

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA1098807

Name:
5-(4-fluorobenzyl)-3-stearoylpyrrolo[3,4-c]pyrazol
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Mol. Formula:
C30H42FN3O3

M.W.:
511.68

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
7.79

Polar Surface Area:
83.13

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA1098806

Name:
5-benzyl-3-stearoylpyrrolo[3,4-c]pyrazole-4,6(1H,5
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Mol. Formula:
C30H43N3O3

M.W.:
493.69

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
7.65

Polar Surface Area:
83.13

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA1098533

Name:
5-(3-chloro-4-fluorophenyl)-3-stearoylpyrrolo[3,4-
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Mol. Formula:
C29H39ClFN3O3

M.W.:
532.10

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.45

Polar Surface Area:
83.13

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.12

DETAILS