Compounds

Type:
Small molecule

AlogP:
3.92

Polar Surface Area:
82.86

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3808717

Name:
5-(2-((2-(5-Ethyl-2-(2,2,2-trifluoroethoxy)phenoxy
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Mol. Formula:
C27H34F3N3O4

M.W.:
521.58

Type:
Small molecule

AlogP:
4.23

Polar Surface Area:
98.74

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3809676

Name:
5-(2-((2-(4-Fluoro-2-methoxyphenoxy)ethyl)amino)pr
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Mol. Formula:
C24H30FN3O4

M.W.:
443.52

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
98.74

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3810110

Name:
5-(2-((2-(5-Fluoro-2-methoxyphenoxy)ethyl)amino)pr
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Mol. Formula:
C24H30FN3O4

M.W.:
443.52

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
98.74

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3808726

Name:
5-(2-((2-(5-Bromo-2-(2,2,2-trifluoroethoxy)phenoxy
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Mol. Formula:
C25H31BrF3N3O4

M.W.:
574.44

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
97.05

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3808632

Name:
5-(2-((2-(2-(Benzyloxy)phenoxy)ethyl)amino)propyl)
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Mol. Formula:
C30H37N3O4

M.W.:
503.64

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
97.05

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3809500

Name:
1-(3-Hydroxypropyl)-5-(2-((2-(2,4,6-trimethylpheno
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Mol. Formula:
C26H37N3O3

M.W.:
439.60

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
87.82

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3799166

Name:
5-Chloro-1-(5-chloro-2-cyanobenzyl)-2-imino-1,2-di
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Mol. Formula:
C14H10Cl2N4O

M.W.:
321.17

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
95.66

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA3800606

Name:
5-Chloro-1-(3-chloro-5-cyanobenzyl)-2-imino-1,2-di
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Mol. Formula:
C14H10Cl2N4O

M.W.:
321.17

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
95.66

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA3799115

Name:
5-Chloro-1-(3-chloro-4-cyanobenzyl)-2-imino-1,2-di
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Mol. Formula:
C14H10Cl2N4O

M.W.:
321.17

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
95.66

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA3799553

Name:
5-Chloro-1-[5-chloro-2-(methylsulfonyl)benzyl]-2-i
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Cas Number:
1192348-73-4

Mol. Formula:
C14H13Cl2N3O3S

M.W.:
374.25

15 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
106.01

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3800506

Name:
5-Chloro-1-[3-chloro-5-(methylsulfonyl)benzyl]-2-i
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Mol. Formula:
C14H13Cl2N3O3S

M.W.:
374.25

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
106.01

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3799869

Name:
5-Chloro-1-[3-chloro-4-(methylsulfonyl)benzyl]-2-i
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Mol. Formula:
C14H13Cl2N3O3S

M.W.:
374.25

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
106.01

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3799912

Name:
1-(3-Carbamoyl-5-chlorobenzyl)-5-chloro-2-imino-1,
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Mol. Formula:
C14H12Cl2N4O2

M.W.:
339.18

10 activity values

Type:
Small molecule

AlogP:
1.52

Polar Surface Area:
114.96

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3798527

Name:
1-(4-Carbamoyl-3-chlorobenzyl)-5-chloro-2-imino-1,
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Mol. Formula:
C14H12Cl2N4O2

M.W.:
339.18

Type:
Small molecule

AlogP:
1.52

Polar Surface Area:
114.96

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3797887

Name:
5-Chloro-1-((1S)-1-(3-cyanophenyl)ethyl)-2-imino-1
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Mol. Formula:
C15H13ClN4O

M.W.:
300.75

529 activity values

442 unique targets

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
95.66

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA3799292

Name:
5-Chloro-1-((1R)-1-(3-cyanophenyl)ethyl)-2-imino-1
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Cas Number:
1191908-24-3

Mol. Formula:
C15H13ClN4O

M.W.:
300.75

544 activity values

446 unique targets

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
95.66

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA3800470

Name:
5-Chloro-1-(1-(3-cyanophenyl)ethyl)-2-imino-1,2-di
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Mol. Formula:
C15H13ClN4O

M.W.:
300.75

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
95.66

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA3800449

Name:
5-Chloro-2-imino-1-(1-(3-(methylsulfonyl)phenyl)et
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Mol. Formula:
C15H16ClN3O3S

M.W.:
353.83