Compounds

Type:
Unknown

AlogP:
2.73

Polar Surface Area:
143.01

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4549915

Name:
(S)-N-(3-amino-1-cyano-3-oxopropyl)-3-((4-(6-methy
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Mol. Formula:
C21H24N4O4S

M.W.:
428.51

Type:
Unknown

AlogP:
1.74

Polar Surface Area:
143.01

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4549828

Name:
(S)-N-(3-amino-1-cyano-3-oxopropyl)-3-((3'-fluoro-
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Mol. Formula:
C21H22FN3O4S

M.W.:
431.49

6 activity values

Type:
Unknown

AlogP:
2.18

Polar Surface Area:
130.12

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4556228

Name:
(S)-N-(3-amino-1-cyano-3-oxopropyl)-3-(((benzo[d]t
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Mol. Formula:
C22H22N4O4S2

M.W.:
470.58

6 activity values

Type:
Unknown

AlogP:
2.65

Polar Surface Area:
143.01

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4555719

Name:
(S)-N-(3-amino-1-cyano-3-oxopropyl)-3-((4'-(tert-b
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Mol. Formula:
C25H31N3O4S

M.W.:
469.61

Type:
Unknown

AlogP:
3.33

Polar Surface Area:
130.12

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA5208689

Name:
Diethyl 1,1'-(4-amino-1,3-phenylene)bis(piperidine
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Mol. Formula:
C22H33N3O4

M.W.:
403.52

4 activity values

Type:
---

AlogP:
2.83

Polar Surface Area:
85.10

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5197937

Name:
4-Morpholino-2-thiomorpholinoaniline

Mol. Formula:
C14H21N3OS

M.W.:
279.41

Type:
---

AlogP:
1.66

Polar Surface Area:
41.73

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5194542

Name:
4-Morpholino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-y
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Mol. Formula:
C17H25N3O3

M.W.:
319.41

Type:
---

AlogP:
1.45

Polar Surface Area:
60.19

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5194228

Name:
2-Chloro-4-morpholinoaniline

Cas Number:
105315-95-5

Mol. Formula:
C10H13ClN2O

M.W.:
212.68

Type:
---

AlogP:
1.76

Polar Surface Area:
38.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.72

DETAILS

ALA5186940

Name:
4-Morpholino-2-(pyrrolidin-1-yl)aniline

Mol. Formula:
C14H21N3O

M.W.:
247.34

Type:
---

AlogP:
1.71

Polar Surface Area:
41.73

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA5185780

Name:
2,4-dimorpholinoaniline

Cas Number:
436088-92-5

Mol. Formula:
C14H21N3O2

M.W.:
263.34

4 activity values

Type:
---

AlogP:
0.94

Polar Surface Area:
50.96

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA5185358

Name:
2-Chloro-4-thiomorpholinoaniline

Mol. Formula:
C10H13ClN2S

M.W.:
228.75

Type:
---

AlogP:
2.48

Polar Surface Area:
29.26

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA5183094

Name:
Ethyl 1-(2-amino-5-morpholinophenyl)piperidine-4-c
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Mol. Formula:
C18H27N3O3

M.W.:
333.43

4 activity values

Type:
---

AlogP:
1.88

Polar Surface Area:
68.03

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5175999

Name:
(S)-(1-(2-Amino-5-morpholinophenyl)pyrrolidin-2-yl
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Mol. Formula:
C15H23N3O2

M.W.:
277.37

Type:
---

AlogP:
1.07

Polar Surface Area:
61.96

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA5175987

Name:
2,4-Dithiomorpholinoaniline

Mol. Formula:
C14H21N3S2

M.W.:
295.48

Type:
---

AlogP:
2.38

Polar Surface Area:
32.50

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4538455

Name:
(S)-N-(3-amino-1-cyano-3-oxopropyl)-3-((4-(5-fluor
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Mol. Formula:
C20H21FN4O4S

M.W.:
432.48

Type:
Unknown

AlogP:
1.57

Polar Surface Area:
143.01

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4093898

Name:
1-ethyl-8-mercapto-3,7-dimethyl-1H-purine-2,6(3H,7
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Cas Number:
1203212-36-5

Mol. Formula:
C9H12N4O2S

M.W.:
240.29

33 activity values

8 unique targets

Type:
Small molecule

AlogP:
-0.26

Polar Surface Area:
61.82

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4092935

Name:
8-mercapto-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-di
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Cas Number:
1790-74-5

Mol. Formula:
C8H10N4O2S

M.W.:
226.26

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
-0.74

Polar Surface Area:
61.82

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4092924

Name:
7-ethyl-8-mercapto-3-methyl-1H-purine-2,6(3H,7H)-d
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Mol. Formula:
C8H10N4O2S

M.W.:
226.26

Type:
Small molecule

AlogP:
-0.27

Polar Surface Area:
72.68

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4090488

Name:
7-butyl-8-mercapto-3-methyl-1H-purine-2,6(3H,7H)-d
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Cas Number:
126118-58-9

Mol. Formula:
C10H14N4O2S

M.W.:
254.31