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ALA5277962 Name:
(1S,2R,3S,4R,5S)-1-(hydroxymethyl)-4-(6-((4-nitrob
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Mol. Formula:
C19H19N5O5S
M.W.:
429.46
Type:
---
AlogP:
1.30
Polar Surface Area:
147.43
HBA:
10
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.23
DETAILS
CLOSE
ALA5285935 Name:
(1R,3S,4R,5S)-1-(6-amino-9H-purin-9-yl)-4-(hydroxy
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Mol. Formula:
C12H15N5O2
M.W.:
261.29
Type:
---
AlogP:
-0.50
Polar Surface Area:
110.08
HBA:
7
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.67
DETAILS
CLOSE
ALA5270911 Name:
(1S,2S,4S,5S)-4-(6-amino-9H-purin-9-yl)-1-(hydroxy
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Mol. Formula:
C12H15N5O2
M.W.:
261.29
Type:
---
AlogP:
-0.29
Polar Surface Area:
110.08
HBA:
7
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.69
DETAILS
CLOSE
ALA5219347 Name:
6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N4-(4
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Mol. Formula:
C21H24FN7O
M.W.:
409.47
Type:
---
AlogP:
2.67
Polar Surface Area:
92.43
HBA:
8
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA5219061 Name:
6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N4-(1
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Mol. Formula:
C24H24FN7
M.W.:
429.50
Type:
---
AlogP:
3.81
Polar Surface Area:
83.20
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.50
DETAILS
CLOSE
ALA3353077 Name:
N,N'-(3,3'-(1,4-diazepane-1,4-diyl)bis(propane-3,1
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Mol. Formula:
C31H46N4O8
M.W.:
602.73
Type:
Small molecule
AlogP:
2.69
Polar Surface Area:
120.06
HBA:
10
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
16
Passes Ro3:
N
QED Weighted:
0.28
DETAILS
CLOSE
ALA3353076 Name:
3-(4-benzyl-1,4-diazepan-1-yl)propyl 3,4,5-trimeth
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Mol. Formula:
C25H34N2O5
M.W.:
442.56
Type:
Small molecule
AlogP:
3.47
Polar Surface Area:
60.47
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.41
DETAILS
CLOSE
ALA3353075 Name:
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimet
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Mol. Formula:
C25H32N2O6
M.W.:
456.54
Type:
Small molecule
AlogP:
3.11
Polar Surface Area:
77.54
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.42
DETAILS
CLOSE
ALA3353074 Name:
3-(4-(2-(3,4,5-trimethoxybenzoyloxy)ethyl)-1,4-dia
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Mol. Formula:
C30H42N2O10
M.W.:
590.67
Type:
Small molecule
AlogP:
3.15
Polar Surface Area:
114.46
HBA:
12
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
15
Passes Ro3:
N
QED Weighted:
0.22
DETAILS
CLOSE
ALA3353073 Name:
3,3'-(2,2-dimethylpiperazine-1,4-diyl)bis(propane-
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Mol. Formula:
C32H46N2O10
M.W.:
618.72
Type:
Small molecule
AlogP:
3.93
Polar Surface Area:
114.46
HBA:
12
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
16
Passes Ro3:
N
QED Weighted:
0.20
DETAILS
CLOSE
ALA3353072 Name:
Rac-4,4'-(2,5-dimethylpiperazine-1,4-diyl)bis(buta
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Mol. Formula:
C34H50N2O10
M.W.:
646.78
Type:
Small molecule
AlogP:
4.71
Polar Surface Area:
114.46
HBA:
12
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
18
Passes Ro3:
N
QED Weighted:
0.17
DETAILS
CLOSE
ALA3353071 Name:
4,4'-(piperazine-1,4-diyl)bis(butane-4,1-diyl)bis(
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Mol. Formula:
C32H46N2O10
M.W.:
618.72
Type:
Small molecule
AlogP:
3.93
Polar Surface Area:
114.46
HBA:
12
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
18
Passes Ro3:
N
QED Weighted:
0.18
DETAILS
CLOSE
ALA3353070 Name:
3,3'-(piperazine-1,4-diyl)bis(propane-3,1-diyl)bis
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Cas Number:
54-02-4
Mol. Formula:
C30H42N2O10
M.W.:
590.67
Type:
Small molecule
AlogP:
3.15
Polar Surface Area:
114.46
HBA:
12
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
16
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
CLOSE
ALA3353069 Name:
2,2'-(piperazine-1,4-diyl)bis(ethane-2,1-diyl)bis(
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Mol. Formula:
C28H38N2O10
M.W.:
562.62
Type:
Small molecule
AlogP:
2.37
Polar Surface Area:
114.46
HBA:
12
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
14
Passes Ro3:
N
QED Weighted:
0.31
DETAILS
CLOSE
ALA610047 Name:
2-(6-Benzylsulfanyl-8-pentylamino-purin-9-yl)-5-hy
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Mol. Formula:
C22H29N5O4S
M.W.:
459.57
Type:
Small molecule
AlogP:
2.33
Polar Surface Area:
125.55
HBA:
10
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
CLOSE
ALA609662 Name:
2-(6-Benzylsulfanyl-8-methylamino-purin-9-yl)-5-hy
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Mol. Formula:
C18H21N5O4S
M.W.:
403.46
Type:
Small molecule
AlogP:
0.77
Polar Surface Area:
125.55
HBA:
10
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.35
DETAILS
CLOSE
ALA609378 Name:
2-(6-Benzylsulfanyl-8-propylamino-purin-9-yl)-5-hy
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Mol. Formula:
C20H25N5O4S
M.W.:
431.52
Type:
Small molecule
AlogP:
1.55
Polar Surface Area:
125.55
HBA:
10
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.31
DETAILS
CLOSE
ALA609377 Name:
2-(6-Benzylsulfanyl-8-ethylamino-purin-9-yl)-5-hyd
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Mol. Formula:
C19H23N5O4S
M.W.:
417.49
Type:
Small molecule
AlogP:
1.16
Polar Surface Area:
125.55
HBA:
10
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.33
DETAILS
CLOSE
ALA609376 Name:
2-(6-Benzylsulfanyl-8-pyrrolidin-1-yl-purin-9-yl)-
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Mol. Formula:
C21H25N5O4S
M.W.:
443.53
Type:
Small molecule
AlogP:
1.33
Polar Surface Area:
116.76
HBA:
10
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.38
DETAILS
CLOSE
ALA610237 Name:
2-(6-Benzylsulfanyl-8-morpholin-4-yl-purin-9-yl)-5
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Mol. Formula:
C21H25N5O5S
M.W.:
459.53
Type:
Small molecule
AlogP:
0.57
Polar Surface Area:
125.99
HBA:
11
HBD:
3
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.36
DETAILS
CLOSE
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