Compounds

ALA3144830

Name:
ethyl 4-(5-hydroxy-3-phenyl-1H-pyrazol-1-yl)benzoa
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Mol. Formula:
C18H16N2O3

M.W.:
308.34

51 activity values

32 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
64.09

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3144828

Name:
3-(4-methoxyphenyl)-1-(4-nitrophenyl)-1H-pyrazol-5
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Cas Number:
428839-06-9

Mol. Formula:
C16H13N3O4

M.W.:
311.30

42 activity values

28 unique targets

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
90.16

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA1202097

Name:
3-(benzo[d]thiazol-2-yl)-2-(ethoxycarbonyl)-6-ethy
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Mol. Formula:
C27H23NO12S

M.W.:
585.54

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
122.00

HBA:
10

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA609986

Name:
1,3-dimethyl-2-(2-nitrophenyl)-1H-benzo[d]imidazol
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Mol. Formula:
C15H14ClN3O2

M.W.:
303.75

12 activity values

8 unique targets

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
51.95

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.41

DETAILS

ALA609985

Name:
1,3-dimethyl-2-(4-nitrophenyl)-1H-benzo[d]imidazol
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Mol. Formula:
C15H14ClN3O2

M.W.:
303.75

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
51.95

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.41

DETAILS

ALA609735

Name:
3-(3-nitrophenyl)-1-phenyl-1,5,6,7-tetrahydroimida
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Mol. Formula:
C18H16ClN3O2S

M.W.:
373.87

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
51.95

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA609734

Name:
1,2-dimethyl-3-(2-(4-nitrophenyl)-2-oxoethyl)-1H-b
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Mol. Formula:
C17H16ClN3O3

M.W.:
345.79

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
69.02

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA609438

Name:
(Z)-2-((3,5-dimethylbenzo[d]thiazol-2(3H)-ylidene)
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Mol. Formula:
C17H19IN2S

M.W.:
410.32

46 activity values

29 unique targets

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
7.12

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA589736

Name:
(Z)-allyl 5-(allyloxy(hydroxy)methylene)-4-(3,4-di
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Mol. Formula:
C23H27NO6

M.W.:
413.47

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
86.58

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA601042

Name:
2-(diethylamino)ethyl 4-(6-methoxythieno[2,3-b]qui
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Mol. Formula:
C26H27N3O4S

M.W.:
477.59

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.21

Polar Surface Area:
80.76

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA589735

Name:
2-(4-chloro-5-(N,N-dimethylsulfamoyl)-2-methylphen
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Mol. Formula:
C17H19ClN2O4S

M.W.:
382.87

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
75.71

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA589734

Name:
dimethyl 5-(3-fluorophenyl)-1'',3''-dioxo-1'',3''-
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Mol. Formula:
C22H15FO7

M.W.:
410.35

10 activity values

8 unique targets

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
95.97

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA601839

Name:
(Z)-ethyl 5-(3-ethoxy-4-methoxyphenyl)-2-(4-hydrox
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Mol. Formula:
C26H26N2O6S

M.W.:
494.57

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
99.35

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA589490

Name:
1-butyl-N-(3-chloro-4,5-dimethoxybenzyl)-1H-tetraz
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Cas Number:
728000-36-0

Mol. Formula:
C14H20ClN5O2

M.W.:
325.80

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
74.09

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA589672

Name:
(Z)-7-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-(
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Mol. Formula:
C26H26ClNO5

M.W.:
467.95

Type:
Small molecule

AlogP:
5.73

Polar Surface Area:
77.35

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA589489

Name:
1-(furan-2-yl)-3-(4-phenoxyphenylamino)propan-1-on
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Cas Number:
724753-95-1

Mol. Formula:
C19H17NO3

M.W.:
307.35

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.76

Polar Surface Area:
51.47

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA589427

Name:
N1-(3-(2-benzyl-4-chlorophenoxy)propyl)-N2,N2-dime
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Mol. Formula:
C20H28Cl2N2O

M.W.:
383.36

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
24.50

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA601838

Name:
(Z)-2-(4-chlorophenoxy)-N-(6-ethoxy-3-(2-ethoxyeth
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Cas Number:
865174-31-8

Mol. Formula:
C21H23ClN2O4S

M.W.:
434.95

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
62.05

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA589488

Name:
2-(3-fluorophenylamino)-3-(piperidin-1-yl)naphthal
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Mol. Formula:
C21H19FN2O2

M.W.:
350.39

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
49.41

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA589245

Name:
1-(cyclopentylamino)-3-(6-methyl-3,4-dihydro-1H-ca
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Cas Number:
1216888-78-6

Mol. Formula:
C23H32N2O5

M.W.:
416.52

34 activity values

24 unique targets

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
37.19

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.88

DETAILS