Compounds

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
70.67

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4791357

Name:
4-(4-(isoquinolin-3-yl)-1H-1,2,3-triazol-1-yl)phen
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Mol. Formula:
C17H12N4O

M.W.:
288.31

2 unique targets

Type:
Unknown

AlogP:
3.19

Polar Surface Area:
63.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4756875

Name:
1-(4-hydroxyphenyl)-N-phenyl-1H-1,2,3-triazole-4-c
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Mol. Formula:
C15H12N4O2

M.W.:
280.29

Type:
Unknown

AlogP:
2.23

Polar Surface Area:
80.04

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4756731

Name:
N-((1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl)meth
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Mol. Formula:
C14H12N4O2S

M.W.:
300.34

Type:
Unknown

AlogP:
1.96

Polar Surface Area:
80.04

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4756250

Name:
5-Bromo-N-((1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4
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Mol. Formula:
C14H11BrN4O3

M.W.:
363.17

Type:
Unknown

AlogP:
2.26

Polar Surface Area:
93.18

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4776234

Name:
3-(2-Chlorophenyl)-7-hydroxy-2H-chromen-2-one

Cas Number:
263365-32-8

Mol. Formula:
C15H9ClO3

M.W.:
272.69

2 activity values

Type:
Unknown

AlogP:
3.82

Polar Surface Area:
50.44

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4776230

Name:
N-(4-fluorophetlyl)-1-(4-hydroxyphenyl)-1H-1,2,3-t
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Mol. Formula:
C15H11FN4O2

M.W.:
298.28

Type:
Unknown

AlogP:
2.36

Polar Surface Area:
80.04

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4764708

Name:
4-(4-Isopropyl-1H-1,2,3-triazol-1-yl)phenol

Mol. Formula:
C11H13N3O

M.W.:
203.25

Type:
Unknown

AlogP:
2.10

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA5203854

Name:
4-methoxyphenylpyruvate

Mol. Formula:

M.W.:

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5199965

Name:
3,3'-((2-(14-(((2R,3R,4R,5R,6R)-3-acetamido-4,5-di
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Mol. Formula:
C78H119FN12O34

M.W.:
1787.86

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5197757

Name:
4-chlorophenylpyruvate

Mol. Formula:

M.W.:

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5185683

Name:
phenylpyruvate

Mol. Formula:

M.W.:

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5174816

Name:
4-hydroxylphenylpyruvate

Mol. Formula:

M.W.:

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4755471

Name:
4-(4-Cyclohexyl-1H-1,2,3-triazol-1-yl)phenol

Mol. Formula:
C14H17N3O

M.W.:
243.31

Type:
Unknown

AlogP:
3.02

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA4754517

Name:
N-(2-aminophenyl)-1-(4-hydroxyphenyl)-1H-1,2,3-tri
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Mol. Formula:
C15H13N5O2

M.W.:
295.30

Type:
Unknown

AlogP:
1.81

Polar Surface Area:
106.06

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4754122

Name:
4-(4-Pentyl-1H-1,2,3-triazol-1-yl)phenol

Mol. Formula:
C13H17N3O

M.W.:
231.30

Type:
Unknown

AlogP:
2.71

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4752116

Name:
Methyl 4-(1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-y
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Mol. Formula:
C13H15N3O3

M.W.:
261.28

Type:
Unknown

AlogP:
1.47

Polar Surface Area:
77.24

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4751935

Name:
4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl)phenol

Mol. Formula:
C13H10N4O

M.W.:
238.25

7 activity values

Type:
Unknown

AlogP:
2.03

Polar Surface Area:
63.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4751841

Name:
Ethyl (1-(4-hydroxyphenyl)-1H-1,2,3-triazole-4-car
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Mol. Formula:
C13H14N4O4

M.W.:
290.28

Type:
Unknown

AlogP:
0.27

Polar Surface Area:
106.34

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4750871

Name:
4-(4-Propyl-1H-1,2,3-triazol-1-yl)phenol

Mol. Formula:
C11H13N3O

M.W.:
203.25