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ALA4105025 Name:
N-[(Adamant-1-yl)methyl]-4-(benzyloxy)aniline Hydr
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Mol. Formula:
C24H30ClNO
M.W.:
383.96
Type:
Small molecule
AlogP:
5.89
Polar Surface Area:
21.26
HBA:
2
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.70
DETAILS
CLOSE
ALA3353010 Name:
{(1R*,3R*,4R*)-3-[6-(Cyclopropylamino)-9H-purin-9-
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Mol. Formula:
C16H21N5O
M.W.:
299.38
Type:
Small molecule
AlogP:
2.12
Polar Surface Area:
75.86
HBA:
6
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.90
DETAILS
CLOSE
ALA3353009 Name:
[(1R*,3R*,4R*)-3-(6-Thio-9H-purin-9-yl)bicyclo[2.2
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Mol. Formula:
C13H16N4OS
M.W.:
276.36
Type:
Small molecule
AlogP:
2.21
Polar Surface Area:
66.73
HBA:
5
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.83
DETAILS
CLOSE
ALA3353008 Name:
{(1R*,3R*,4R*)-3-[6-(Dimethylamino)-9H-purin-9-yl]
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Mol. Formula:
C15H21N5O
M.W.:
287.37
Type:
Small molecule
AlogP:
1.62
Polar Surface Area:
67.07
HBA:
6
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.93
DETAILS
CLOSE
ALA1077034 Name:
1,7-Bis-[(4,4-di-O-tryptophanylphenylalanine)3-met
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Mol. Formula:
C61H58N6O10
M.W.:
1035.17
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA1077033 Name:
1,7-Bis-[(4,4-di-O-decanoyl)3-methoxy phenyl]-1,6-
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Mol. Formula:
C41H56O8
M.W.:
676.89
Type:
Small molecule
AlogP:
10.05
Polar Surface Area:
105.20
HBA:
8
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
26
Passes Ro3:
N
QED Weighted:
0.03
DETAILS
CLOSE
ALA1077031 Name:
1,7-Bis-[(4,4-di-O-bis-(gamma,gamma)-folyl)3-metho
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Mol. Formula:
C59H54N14O16
M.W.:
1215.16
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA557672 Name:
2-(5-(4-(Benzyloxy)phenyl)-3-(4-chlorophenyl)-4,5-
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Mol. Formula:
C25H20ClN3O2S
M.W.:
461.97
Type:
Small molecule
AlogP:
5.70
Polar Surface Area:
54.26
HBA:
5
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.49
DETAILS
CLOSE
ALA556447 Name:
1-Acetyl-5-(4-(benzyloxy)phenyl)-3-(4-chlorophenyl
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Mol. Formula:
C24H21ClN2O2
M.W.:
404.90
Type:
Small molecule
AlogP:
5.62
Polar Surface Area:
41.90
HBA:
3
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.55
DETAILS
CLOSE
ALA550476 Name:
2-(5-(4-(Benzyloxy)phenyl)-3-(4-methylphenyl)-4,5-
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Mol. Formula:
C26H23N3O2S
M.W.:
441.56
Type:
Small molecule
AlogP:
5.35
Polar Surface Area:
54.26
HBA:
5
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.54
DETAILS
CLOSE
ALA565063 Name:
2-(5-(4-(Benzyloxy)phenyl)-3-(4-methylphenyl)-4,5-
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Mol. Formula:
C32H26ClN3OS
M.W.:
536.10
Type:
Small molecule
AlogP:
8.71
Polar Surface Area:
37.72
HBA:
5
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
CLOSE
ALA550612 Name:
2-(5-(4-(Benzyloxy)phenyl)-3-phenyl-4,5-dihydro-1H
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Mol. Formula:
C31H24ClN3OS
M.W.:
522.07
Type:
Small molecule
AlogP:
8.40
Polar Surface Area:
37.72
HBA:
5
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.22
DETAILS
CLOSE
ALA549801 Name:
5-(4-(Benzyloxy)phenyl)-3-phenyl-1-thiocarbamoyl-4
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Mol. Formula:
C23H21N3OS
M.W.:
387.51
Type:
Small molecule
AlogP:
4.66
Polar Surface Area:
50.85
HBA:
3
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.65
DETAILS
CLOSE
ALA562206 Name:
1-Acetyl-5-(4-(benzyloxy)phenyl)-3-(4-bromophenyl)
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Mol. Formula:
C24H21BrN2O2
M.W.:
449.35
Type:
Small molecule
AlogP:
5.73
Polar Surface Area:
41.90
HBA:
3
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.50
DETAILS
CLOSE
ALA561147 Name:
2-(5-(4-(Benzyloxy)phenyl)-3-phenyl-4,5-dihydro-1H
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Mol. Formula:
C25H21N3O2S
M.W.:
427.53
Type:
Small molecule
AlogP:
5.05
Polar Surface Area:
54.26
HBA:
5
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.57
DETAILS
CLOSE
ALA559694 Name:
5-(4-(Benzyloxy)phenyl)-3-(4-bromophenyl)-1-thioca
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Mol. Formula:
C23H20BrN3OS
M.W.:
466.40
Type:
Small molecule
AlogP:
5.42
Polar Surface Area:
50.85
HBA:
3
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.51
DETAILS
CLOSE
ALA521967 Name:
1-[N-(3-Nitrobenzenesulfonyl)-N-(2-pivaloyloxyethy
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Mol. Formula:
C18H21FN4O8S
M.W.:
472.45
Type:
Small molecule
AlogP:
0.82
Polar Surface Area:
161.68
HBA:
9
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA489560 Name:
1-[N-(2-Nitrobenzenesulfonyl)-N-(2-pivaloyloxyethy
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Mol. Formula:
C19H24N4O8S
M.W.:
468.49
Type:
Small molecule
AlogP:
0.99
Polar Surface Area:
161.68
HBA:
9
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA415062 Name:
1-[5-(furan-2-yl)uracil-1-yl]-2-(2,3-di-O-benzyl-2
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Mol. Formula:
C28H22N2O7
M.W.:
498.49
Type:
Small molecule
AlogP:
3.88
Polar Surface Area:
112.76
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.35
DETAILS
CLOSE
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