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ALA5286978 Name:
3-((5-Fluoro-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin
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Mol. Formula:
C14H13FN6O2S
M.W.:
348.36
Type:
---
AlogP:
1.41
Polar Surface Area:
115.79
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.74
DETAILS
CLOSE
ALA5286090 Name:
4-((5-Chloro-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin
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Mol. Formula:
C14H13ClN6O2S
M.W.:
364.82
Type:
---
AlogP:
1.92
Polar Surface Area:
115.79
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.73
DETAILS
CLOSE
ALA4216790 Name:
6-((3-Fluorobenzyl)thio)-1-(oxetan-3-yl)-5-phenyl-
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Mol. Formula:
C21H17FN4O2S
M.W.:
408.46
Type:
Small molecule
AlogP:
3.58
Polar Surface Area:
61.94
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA4210115 Name:
6-((3-Fluorobenzyl)thio)-2-(oxetan-3-yl)-5-phenyl-
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Mol. Formula:
C21H17FN4O2S
M.W.:
408.46
Type:
Small molecule
AlogP:
3.58
Polar Surface Area:
61.94
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA2440722 Name:
3-(4-(2-(diethylamino)ethoxy)-3-(3-pentylthioureid
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Mol. Formula:
C21H34N4O3S
M.W.:
422.60
Type:
Small molecule
AlogP:
3.40
Polar Surface Area:
85.86
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.13
DETAILS
CLOSE
ALA2440721 Name:
3-(3-(3-butylthioureido)-4-(2-(diethylamino)ethoxy
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Mol. Formula:
C20H32N4O3S
M.W.:
408.57
Type:
Small molecule
AlogP:
3.01
Polar Surface Area:
85.86
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.14
DETAILS
CLOSE
ALA2440717 Name:
3-(4-(2-(diethylamino)ethoxy)-3-(3-pentylureido)ph
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Mol. Formula:
C21H34N4O4
M.W.:
406.53
Type:
Small molecule
AlogP:
3.24
Polar Surface Area:
102.93
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.17
DETAILS
CLOSE
ALA2440712 Name:
3-(4-(2-(diethylamino)ethylthio)-3-(3-pentylureido
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Mol. Formula:
C21H34N4O3S
M.W.:
422.60
Type:
Small molecule
AlogP:
3.95
Polar Surface Area:
93.70
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.13
DETAILS
CLOSE
ALA2440711 Name:
3-(3-(3-butylureido)-4-(2-(diethylamino)ethylthio)
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Mol. Formula:
C20H32N4O3S
M.W.:
408.57
Type:
Small molecule
AlogP:
3.56
Polar Surface Area:
93.70
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.14
DETAILS
CLOSE
ALA2298115 Name:
6-(2,4,6-Trichlorophenyl)-5H-pyrrolo[3,4-b]pyrazin
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Mol. Formula:
C12H4Cl3N3O2
M.W.:
328.54
Type:
Small molecule
AlogP:
3.24
Polar Surface Area:
63.16
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.75
DETAILS
CLOSE
ALA1946507 Name:
(E)-4-(2-(3-(2-hydroxypropan-2-yl)-1,2-dimethylcyc
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Mol. Formula:
C18H26O2
M.W.:
274.40
Type:
Small molecule
AlogP:
4.23
Polar Surface Area:
40.46
HBA:
2
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.87
DETAILS
CLOSE
ALA1946506 Name:
(R)-4-(3-ethyl-3,7-dimethyloctyl)-2-iodophenol
Mol. Formula:
C18H29IO
M.W.:
388.33
Type:
Small molecule
AlogP:
6.17
Polar Surface Area:
20.23
HBA:
1
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.53
DETAILS
CLOSE
ALA1946505 Name:
(S,E)-4-(3,7-dimethyl-3-vinylocta-1,6-dienyl)pheny
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Mol. Formula:
C34H54O2
M.W.:
494.80
Type:
Small molecule
AlogP:
11.03
Polar Surface Area:
26.30
HBA:
2
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
21
Passes Ro3:
N
QED Weighted:
0.07
DETAILS
CLOSE
ALA1946504 Name:
(S,E)-4-(3,7-dimethyl-3-vinylocta-1,6-dienyl)pheny
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Mol. Formula:
C28H42O2
M.W.:
410.64
Type:
Small molecule
AlogP:
8.68
Polar Surface Area:
26.30
HBA:
2
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
15
Passes Ro3:
N
QED Weighted:
0.13
DETAILS
CLOSE
ALA1946503 Name:
(S,E)-4-(3,7-dimethyl-3-vinylocta-1,6-dienyl)pheny
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Mol. Formula:
C26H38O2
M.W.:
382.59
Type:
Small molecule
AlogP:
7.90
Polar Surface Area:
26.30
HBA:
2
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.15
DETAILS
CLOSE
ALA1946502 Name:
(S,E)-4-(3,7-dimethyl-3-vinylocta-1,6-dienyl)pheny
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Mol. Formula:
C24H34O2
M.W.:
354.53
Type:
Small molecule
AlogP:
7.12
Polar Surface Area:
26.30
HBA:
2
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.18
DETAILS
CLOSE
ALA1946501 Name:
(S,E)-4-(3,7-dimethyl-3-vinylocta-1,6-dienyl)pheny
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Mol. Formula:
C23H32O2
M.W.:
340.51
Type:
Small molecule
AlogP:
6.73
Polar Surface Area:
26.30
HBA:
2
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.27
DETAILS
CLOSE
ALA1946500 Name:
(S,E)-4-(3,7-dimethyl-3-vinylocta-1,6-dienyl)pheny
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Mol. Formula:
C22H30O2
M.W.:
326.48
Type:
Small molecule
AlogP:
6.34
Polar Surface Area:
26.30
HBA:
2
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.30
DETAILS
CLOSE
ALA1946499 Name:
(S,E)-4-(3,7-dimethyl-3-vinylocta-1,6-dienyl)pheny
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Mol. Formula:
C21H28O2
M.W.:
312.45
Type:
Small molecule
AlogP:
5.95
Polar Surface Area:
26.30
HBA:
2
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA1927306 Name:
2-[2-(4-chloroanilino)-3-pyridyl]-10-phenyl-5,10-d
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Mol. Formula:
C25H17ClN6O2S
M.W.:
500.97
Type:
Small molecule
AlogP:
5.76
Polar Surface Area:
93.01
HBA:
8
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.33
DETAILS
CLOSE
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