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ALA4284151 Name:
Volasertib
Mol. Formula:
C34H50N8O3
M.W.:
618.83
Type:
Small molecule
AlogP:
4.27
Polar Surface Area:
106.17
HBA:
9
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.40
DETAILS
CLOSE
ALA1958477 Name:
4beta-[4'-(Biphenyl-4-sulphonamido)benzamide]podop
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Mol. Formula:
C41H36N2O10S
M.W.:
748.81
Type:
Small molecule
AlogP:
6.31
Polar Surface Area:
147.72
HBA:
10
HBD:
2
#RO5 Violations:
2
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.16
DETAILS
CLOSE
ALA1813304 Name:
4beta-(E)-3-(4-Hydroxyphenyl)-2-(3,4,5-trimethoxyp
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Mol. Formula:
C40H39NO12
M.W.:
725.75
Type:
Small molecule
AlogP:
5.51
Polar Surface Area:
149.47
HBA:
12
HBD:
2
#RO5 Violations:
3
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.11
DETAILS
CLOSE
ALA1813302 Name:
4beta-(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-(3,4,5-t
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Mol. Formula:
C41H41NO13
M.W.:
755.77
Type:
Small molecule
AlogP:
5.51
Polar Surface Area:
158.70
HBA:
13
HBD:
2
#RO5 Violations:
3
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.11
DETAILS
CLOSE
ALA1813301 Name:
4beta-(E)-2-(2-Methoxyphenyl)-3-(2-nitrophenyl)acr
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Mol. Formula:
C38H34N2O11
M.W.:
694.69
Type:
Small molecule
AlogP:
5.69
Polar Surface Area:
153.92
HBA:
11
HBD:
1
#RO5 Violations:
3
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.07
DETAILS
CLOSE
ALA1813300 Name:
4beta-(E)-2-(2-Methoxyphenyl)-3-(4-nitrophenyl)acr
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Mol. Formula:
C38H34N2O11
M.W.:
694.69
Type:
Small molecule
AlogP:
5.69
Polar Surface Area:
153.92
HBA:
11
HBD:
1
#RO5 Violations:
3
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.07
DETAILS
CLOSE
ALA1813299 Name:
4beta-(E)-3-(3-Methoxyphenyl)-2-(3,4,5-trimethoxyp
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Mol. Formula:
C41H41NO12
M.W.:
739.77
Type:
Small molecule
AlogP:
5.81
Polar Surface Area:
138.47
HBA:
12
HBD:
1
#RO5 Violations:
3
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.11
DETAILS
CLOSE
ALA1813298 Name:
4beta-(E)-3-(4-Methoxyphenyl)-2-(3,4,5-trimethoxyp
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Mol. Formula:
C41H41NO12
M.W.:
739.77
Type:
Small molecule
AlogP:
5.81
Polar Surface Area:
138.47
HBA:
12
HBD:
1
#RO5 Violations:
3
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.11
DETAILS
CLOSE
ALA1813296 Name:
4beta-(E)-3-(4-Nitrophenyl)-2-(3,4,5-trimethoxyphe
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Mol. Formula:
C40H38N2O13
M.W.:
754.75
Type:
Small molecule
AlogP:
5.71
Polar Surface Area:
172.38
HBA:
13
HBD:
1
#RO5 Violations:
3
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.06
DETAILS
CLOSE
ALA1813295 Name:
4beta-(E)-3-(4-Hydroxy-3-nitrophenyl)-2-(3,4,5-tri
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Mol. Formula:
C40H38N2O14
M.W.:
770.74
Type:
Small molecule
AlogP:
5.41
Polar Surface Area:
192.61
HBA:
14
HBD:
2
#RO5 Violations:
3
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.06
DETAILS
CLOSE
ALA1813294 Name:
4beta-(E)-3-(4-Methoxy-3-nitrophenyl)-2-(3,4,5-tri
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Mol. Formula:
C41H40N2O14
M.W.:
784.77
Type:
Small molecule
AlogP:
5.72
Polar Surface Area:
181.61
HBA:
14
HBD:
1
#RO5 Violations:
3
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.06
DETAILS
CLOSE
ALA1813293 Name:
4beta-(E)-3-(2-Fluoro-4-methoxyphenyl)-2-(3,4,5-tr
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Mol. Formula:
C41H40FNO12
M.W.:
757.76
Type:
Small molecule
AlogP:
5.95
Polar Surface Area:
138.47
HBA:
12
HBD:
1
#RO5 Violations:
3
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
CLOSE
ALA1813292 Name:
4beta-(E)-3-(2-Fluoro-5-methoxyphenyl)-2-(3,4,5-tr
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Mol. Formula:
C41H40FNO12
M.W.:
757.76
Type:
Small molecule
AlogP:
5.95
Polar Surface Area:
138.47
HBA:
12
HBD:
1
#RO5 Violations:
3
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
CLOSE
ALA1813290 Name:
4beta-(E)-3-(4-Fluoro-3-methoxyphenyl)-2-(3,4,5-tr
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Mol. Formula:
C41H40FNO12
M.W.:
757.76
Type:
Small molecule
AlogP:
5.95
Polar Surface Area:
138.47
HBA:
12
HBD:
1
#RO5 Violations:
3
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
CLOSE
ALA1773346 Name:
Epipodophyllotoxin 4-[2-(dimethylamino)ethyl]carba
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Mol. Formula:
C27H32N2O9
M.W.:
528.56
Type:
Small molecule
AlogP:
2.70
Polar Surface Area:
114.02
HBA:
10
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.51
DETAILS
CLOSE
ALA1773344 Name:
Epipodophyllotoxin 4-[N-(4-trifluoromethylbenzyl)]
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Mol. Formula:
C31H28F3NO9
M.W.:
615.56
Type:
Small molecule
AlogP:
5.36
Polar Surface Area:
110.78
HBA:
9
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.35
DETAILS
CLOSE
ALA1773342 Name:
Epipodophyllotoxin 4-[N-(2-propynyl)]carbamate
Mol. Formula:
C26H25NO9
M.W.:
495.48
Type:
Small molecule
AlogP:
2.78
Polar Surface Area:
110.78
HBA:
9
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.48
DETAILS
CLOSE
ALA1773341 Name:
Epipodophyllotoxin 4-[N-(2-methoxyethyl)]carbamate
Mol. Formula:
C26H29NO10
M.W.:
515.52
Type:
Small molecule
AlogP:
2.79
Polar Surface Area:
120.01
HBA:
10
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.42
DETAILS
CLOSE
ALA1773340 Name:
Epipodophyllotoxin 4-(N,N-dimethyl)carbamate
Mol. Formula:
C25H27NO9
M.W.:
485.49
Type:
Small molecule
AlogP:
3.12
Polar Surface Area:
101.99
HBA:
9
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.59
DETAILS
CLOSE
ALA1773339 Name:
Epipodophyllotoxin 4-[N-(cyclopropylmethyl)]carbam
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Mol. Formula:
C27H29NO9
M.W.:
511.53
Type:
Small molecule
AlogP:
3.55
Polar Surface Area:
110.78
HBA:
9
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.56
DETAILS
CLOSE
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