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ALA4877807 Name:
Retinoic acid
Mol. Formula:
C20H30O2
M.W.:
302.46
Type:
Unknown
AlogP:
4.83
Polar Surface Area:
40.46
HBA:
2
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.56
DETAILS
CLOSE
ALA5282538 Name:
1-(4,7-dimethylbenzo[d]thiazol-2-yl)-3-(3-fluoro-4
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Mol. Formula:
C34H37FN6O4S
M.W.:
644.77
Type:
---
AlogP:
7.06
Polar Surface Area:
101.08
HBA:
9
HBD:
2
#RO5 Violations:
2
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.16
DETAILS
CLOSE
ALA4853268 Name:
NA
Mol. Formula:
C42H48O9
M.W.:
696.84
Type:
Unknown
AlogP:
8.49
Polar Surface Area:
98.75
HBA:
9
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.14
DETAILS
CLOSE
ALA5285411 Name:
N-(3-fluoro-4-((6-methoxy-7-(3-(4-methylpiperazin-
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Mol. Formula:
C33H35FN4O6S
M.W.:
634.73
Type:
---
AlogP:
5.12
Polar Surface Area:
110.30
HBA:
9
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.17
DETAILS
CLOSE
ALA5273665 Name:
N-(3-fluoro-4-((6-methoxy-7-(3-(piperidin-1-yl)pro
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Mol. Formula:
C41H36F4N4O5
M.W.:
740.75
Type:
---
AlogP:
9.00
Polar Surface Area:
94.92
HBA:
8
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
CLOSE
ALA5268219 Name:
2-cyano-3-((3-fluoro-4-((6-methoxy-7-(3-(4-methylp
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Mol. Formula:
C35H37FN6O4
M.W.:
624.72
Type:
---
AlogP:
5.96
Polar Surface Area:
111.98
HBA:
9
HBD:
2
#RO5 Violations:
2
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.11
DETAILS
CLOSE
ALA4294908 Name:
8-Benzyl-4-(4-methylpiperazin-1-yl)-2-(propylthio)
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Mol. Formula:
C21H26N6OS
M.W.:
410.55
Type:
Small molecule
AlogP:
2.49
Polar Surface Area:
67.15
HBA:
8
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.46
DETAILS
CLOSE
ALA4293093 Name:
4-(4-Methylpiperazin-1-yl)-2-(propylthio)-8-(thiop
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Mol. Formula:
C19H24N6OS2
M.W.:
416.58
Type:
Small molecule
AlogP:
2.55
Polar Surface Area:
67.15
HBA:
9
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.45
DETAILS
CLOSE
ALA4292884 Name:
N-(4-(6-(3-(dimethylamino)propylcarbamoyl)-5-methy
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Mol. Formula:
C30H31F2N7O4
M.W.:
591.62
Type:
Small molecule
AlogP:
4.15
Polar Surface Area:
129.96
HBA:
8
HBD:
3
#RO5 Violations:
1
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.18
DETAILS
CLOSE
ALA4291508 Name:
8-Benzyl-4-(cyclopropylamino)-2-(propylthio)pterid
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Mol. Formula:
C19H21N5OS
M.W.:
367.48
Type:
Small molecule
AlogP:
3.31
Polar Surface Area:
72.70
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.51
DETAILS
CLOSE
ALA4291082 Name:
8-Benzyl-4-(benzylamino)-2-(propylthio)pteridin-7(
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Mol. Formula:
C23H23N5OS
M.W.:
417.54
Type:
Small molecule
AlogP:
4.35
Polar Surface Area:
72.70
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA4289285 Name:
8-Benzyl-4-(4-methylpiperazin-1-yl)pteridin-7(8H)-
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Mol. Formula:
C18H20N6O
M.W.:
336.40
Type:
Small molecule
AlogP:
0.99
Polar Surface Area:
67.15
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.71
DETAILS
CLOSE
ALA4288415 Name:
8-Benzyl-4-((2-methoxyphenyl)amino)-2-(propylthio)
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Mol. Formula:
C23H23N5O2S
M.W.:
433.54
Type:
Small molecule
AlogP:
4.49
Polar Surface Area:
81.93
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.32
DETAILS
CLOSE
ALA4287660 Name:
8-Benzyl-4-morpholino-2-(propylthio)pteridin-7(8H)
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Mol. Formula:
C20H23N5O2S
M.W.:
397.50
Type:
Small molecule
AlogP:
2.57
Polar Surface Area:
73.14
HBA:
8
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.47
DETAILS
CLOSE
ALA4285876 Name:
8-Isobutyl-4-(4-methylpiperazin-1-yl)-2-(propylthi
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Mol. Formula:
C18H28N6OS
M.W.:
376.53
Type:
Small molecule
AlogP:
2.10
Polar Surface Area:
67.15
HBA:
8
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.56
DETAILS
CLOSE
ALA4285034 Name:
N-(3-fluoro-4-(5-methyl-6-(3-morpholinopropylcarba
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Mol. Formula:
C32H33F2N7O5
M.W.:
633.66
Type:
Small molecule
AlogP:
3.92
Polar Surface Area:
139.19
HBA:
9
HBD:
3
#RO5 Violations:
1
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.17
DETAILS
CLOSE
ALA4284273 Name:
8-Benzyl-4-(4-benzylpiperazin-1-yl)-2-(propylthio)
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Mol. Formula:
C27H30N6OS
M.W.:
486.65
Type:
Small molecule
AlogP:
4.06
Polar Surface Area:
67.15
HBA:
8
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.27
DETAILS
CLOSE
ALA4283234 Name:
8-Benzyl-4-((cyclohexylmethyl)amino)-2-(propylthio
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Mol. Formula:
C23H29N5OS
M.W.:
423.59
Type:
Small molecule
AlogP:
4.73
Polar Surface Area:
72.70
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.42
DETAILS
CLOSE
ALA4282491 Name:
8-(Furan-2-ylmethyl)-4-(4-methylpiperazin-1-yl)-2-
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Mol. Formula:
C19H24N6O2S
M.W.:
400.51
Type:
Small molecule
AlogP:
2.08
Polar Surface Area:
80.29
HBA:
9
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.46
DETAILS
CLOSE
ALA4281414 Name:
8-Benzyl-2-methyl-4-(4-methylpiperazin-1-yl)pterid
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Mol. Formula:
C19H22N6O
M.W.:
350.43
Type:
Small molecule
AlogP:
1.30
Polar Surface Area:
67.15
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.71
DETAILS
CLOSE
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