Compounds

ALA4071408

Name:
6-(4-Amino-3,5-dimethyl-phenyl)-8-(3-bromo-4,5-dih
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Mol. Formula:
C23H23BrN4O4

M.W.:
499.37

16 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
98.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1277001

Name:
(R)-N-(2-(4'-(2-(methylsulfonamido)ethyl)biphenyl-
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Cas Number:
375345-95-2

Mol. Formula:
C21H30N2O4S2

M.W.:
438.62

10 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.88

Polar Surface Area:
92.34

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1276217

Name:
N-(2-(4-tert-butylphenyl)propyl)methanesulfonamide

Mol. Formula:
C14H23NO2S

M.W.:
269.41

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
46.17

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA384402

Name:
3-(2'-chloro-biphenyl-4-yl)-4-cyano-5-ethyl-1-meth
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Mol. Formula:
C21H17ClN2O2

M.W.:
364.83

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.14

Polar Surface Area:
66.02

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA215272

Name:
3-biphenyl-4-yl-4-cyano-1,5-dimethyl-1H-pyrrole-2-
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Mol. Formula:
C20H16N2O2

M.W.:
316.36

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
66.02

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA217074

Name:
3-(3'-chloro-biphenyl-4-yl)-4-cyano-5-ethyl-1-meth
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Mol. Formula:
C21H17ClN2O2

M.W.:
364.83

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.14

Polar Surface Area:
66.02

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA385652

Name:
3-(4'-chloro-biphenyl-4-yl)-4-cyano-5-ethyl-1-meth
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Mol. Formula:
C21H17ClN2O2

M.W.:
364.83

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.14

Polar Surface Area:
66.02

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA215575

Name:
4-cyano-5-ethyl-3-(2'-fluoro-biphenyl-4-yl)-1-meth
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Cas Number:
851196-32-2

Mol. Formula:
C21H17FN2O2

M.W.:
348.38

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
66.02

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA215574

Name:
4-cyano-5-ethyl-3-(3'-fluoro-biphenyl-4-yl)-1-meth
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Mol. Formula:
C21H17FN2O2

M.W.:
348.38

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
66.02

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA214599

Name:
4-cyano-5-ethyl-3-(4'-fluoro-biphenyl-4-yl)-1-meth
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Mol. Formula:
C21H17FN2O2

M.W.:
348.38

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
66.02

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA215090

Name:
4-cyano-5-ethyl-1-methyl-3-(2'-methylsulfanyl-biph
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Mol. Formula:
C22H20N2O2S

M.W.:
376.48

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.21

Polar Surface Area:
66.02

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA384271

Name:
4-cyano-3-(2'-ethoxy-biphenyl-4-yl)-5-ethyl-1-meth
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Mol. Formula:
C23H22N2O3

M.W.:
374.44

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
75.25

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA385704

Name:
3-biphenyl-4-yl-5-bromo-4-cyano-1-methyl-1H-pyrrol
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Mol. Formula:
C19H13BrN2O2

M.W.:
381.23

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.69

Polar Surface Area:
66.02

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA384847

Name:
4-cyano-3-(2'-cyano-biphenyl-4-yl)-5-ethyl-1-methy
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Mol. Formula:
C22H17N3O2

M.W.:
355.40

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
89.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA214804

Name:
4-cyano-3-(3'-cyano-biphenyl-4-yl)-5-ethyl-1-methy
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Mol. Formula:
C22H17N3O2

M.W.:
355.40

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
89.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA387045

Name:
3-biphenyl-4-yl-4-cyano-1-methyl-1H-pyrrole-2-carb
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Mol. Formula:
C19H14N2O2

M.W.:
302.33

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
66.02

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA262219

Name:
3-biphenyl-4-yl-4-cyano-5-isopropylsulfanyl-1-meth
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Mol. Formula:
C22H20N2O2S

M.W.:
376.48

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.43

Polar Surface Area:
66.02

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA384953

Name:
4-cyano-3-(4'-cyano-biphenyl-4-yl)-5-ethyl-1-methy
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Mol. Formula:
C22H17N3O2

M.W.:
355.40

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
89.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA214732

Name:
3-biphenyl-4-yl-4-cyano-5-ethylsulfanyl-1-methyl-1
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Mol. Formula:
C21H18N2O2S

M.W.:
362.45

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
66.02

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA215013

Name:
4-cyano-5-ethyl-3-(2'-methoxy-biphenyl-4-yl)-1-met
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Mol. Formula:
C22H20N2O3

M.W.:
360.41

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
75.25

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS