Compounds

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
61.96

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3732718

Name:
(Z)-ethyl 3-(4-(4-(3-((4-(2-(diethylamino)ethylcar
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Mol. Formula:
C36H41N5O4S

M.W.:
639.82

4 activity values

Type:
Small molecule

AlogP:
6.48

Polar Surface Area:
116.42

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3728044

Name:
(Z)-N-ethyl-2,4-dimethyl-5-((2-oxo-5-(2-phenylthia
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Mol. Formula:
C27H24N4O2S

M.W.:
468.58

4 activity values

Type:
Small molecule

AlogP:
5.66

Polar Surface Area:
86.88

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4283675

Name:
(R)-4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafl
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Mol. Formula:
C32H33F5N2O5S

M.W.:
652.68

11 activity values

8 unique targets

Type:
Small molecule

AlogP:
7.07

Polar Surface Area:
94.99

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA3087661

Name:
N-(3-(8-acetamidoquinolin-4-yl)phenyl)-2,3-dihydro
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Mol. Formula:
C26H21N3O4

M.W.:
439.47

12 activity values

11 unique targets

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
89.55

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3087524

Name:
N-(3-(8-acetamidoquinolin-4-yl)-4-methylphenyl)-2,
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Mol. Formula:
C27H23N3O4

M.W.:
453.50

3 activity values

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
89.55

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2409833

Name:
N-(3-Chlorophenyl)-5,6,7-trimethoxyquinazoline-4-a
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Mol. Formula:
C17H17Cl2N3O3

M.W.:
382.25

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
65.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2409832

Name:
N-(3-Trifluoromethylphenyl)-5,6,7-trimethoxyquinaz
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Mol. Formula:
C18H16F3N3O3

M.W.:
379.34

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
65.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2409831

Name:
5,6,7-Trimethoxy-N-(4-(trifluoromethyl)phenyl)quin
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Mol. Formula:
C18H16F3N3O3

M.W.:
379.34

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
65.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2409830

Name:
N-((2-Fluoro-5-trifluoromethyl)phenyl)-5,6,7-trime
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Mol. Formula:
C18H15F4N3O3

M.W.:
397.33

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
65.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2409829

Name:
N-(4-Bromophenyl)-5,6,7-trimethoxyquinazoline-4-am
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Mol. Formula:
C17H16BrN3O3

M.W.:
390.24

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
65.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2409828

Name:
N-(3-Fluorophenyl)-5,6,7-trimethoxyquinazoline-4-a
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Mol. Formula:
C17H16FN3O3

M.W.:
329.33

Type:
Small molecule

AlogP:
3.54

Polar Surface Area:
65.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2409824

Name:
N-(2-Fluorophenyl)-5,6,7-trimethoxyquinazoline-4-a
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Mol. Formula:
C17H16FN3O3

M.W.:
329.33

Type:
Small molecule

AlogP:
3.54

Polar Surface Area:
65.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2409822

Name:
N-(3-Chlorophenyl)-5,6,7-trimethoxyquinazoline-4-a
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Mol. Formula:
C17H16ClN3O3

M.W.:
345.79

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
65.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2409821

Name:
N-(3-Fluorophenyl)-5,6,7-trimethoxyquinazoline-4-a
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Mol. Formula:
C17H17ClFN3O3

M.W.:
365.79

Type:
Small molecule

AlogP:
3.54

Polar Surface Area:
65.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2409820

Name:
N-(4-Fluorophenyl)-5,6,7-trimethoxyquinazoline-4-a
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Mol. Formula:
C17H16FN3O3

M.W.:
329.33

Type:
Small molecule

AlogP:
3.54

Polar Surface Area:
65.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2409819

Name:
5,6,7-Trimethoxy-N-(4-methylphenyl)quinazoline-4-a
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Mol. Formula:
C18H20ClN3O3

M.W.:
361.83

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
65.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2409817

Name:
4-(5,6,7-Trimethoxyquinazoline-4-yl-amino)phenol h
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Mol. Formula:
C17H18ClN3O4

M.W.:
363.80

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
85.73

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2333552

Name:
(+)-1(10)-aristolen-2-one

Cas Number:
28398-06-3

Mol. Formula:
C15H22O

M.W.:
218.34

3 activity values

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2333551

Name:
Manshurolide

Mol. Formula:
C15H20O2

M.W.:
232.32

3 activity values