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ALA1096282 Name:
3-Adamantan-1-yl-6-cyclopropylmethyl-1-(4,4,4-trif
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Mol. Formula:
C23H28F3N5O2
M.W.:
463.50
Type:
Small molecule
AlogP:
3.52
Polar Surface Area:
82.67
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.65
DETAILS
CLOSE
ALA1098624 Name:
1-(2-cyclohexylethyl)-6-methyl-3-(3-(trifluorometh
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Mol. Formula:
C21H22F3N5O3
M.W.:
449.43
Type:
Small molecule
AlogP:
3.37
Polar Surface Area:
91.90
HBA:
8
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.59
DETAILS
CLOSE
ALA1094978 Name:
1-((4,4-difluorocyclohexyl)methyl)-3-(3-fluorophen
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Mol. Formula:
C19H18F3N5O2
M.W.:
405.38
Type:
Small molecule
AlogP:
2.47
Polar Surface Area:
82.67
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.67
DETAILS
CLOSE
ALA1098318 Name:
1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,
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Mol. Formula:
C20H19Cl2N5O2
M.W.:
432.31
Type:
Small molecule
AlogP:
3.48
Polar Surface Area:
82.67
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.60
DETAILS
CLOSE
ALA1098317 Name:
3-(3,4-dichlorophenyl)-1,6-dimethylpyrimido[5,4-e]
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Cas Number:
42285-69-8
Mol. Formula:
C13H9Cl2N5O2
M.W.:
338.15
Type:
Small molecule
AlogP:
1.35
Polar Surface Area:
82.67
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.67
DETAILS
CLOSE
ALA1098934 Name:
3-(4-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e]
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Mol. Formula:
C14H12ClN5O2
M.W.:
317.74
Type:
Small molecule
AlogP:
1.18
Polar Surface Area:
82.67
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.71
DETAILS
CLOSE
ALA1098933 Name:
1-butyl-6-methyl-3-(4-(trifluoromethoxy)phenyl)pyr
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Mol. Formula:
C17H16F3N5O3
M.W.:
395.34
Type:
Small molecule
AlogP:
2.20
Polar Surface Area:
91.90
HBA:
8
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.66
DETAILS
CLOSE
ALA1098932 Name:
3-(benzo[d]thiazol-2-yl)-1,6-dibutylpyrimido[5,4-e
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Mol. Formula:
C20H22N6O2S
M.W.:
410.50
Type:
Small molecule
AlogP:
3.18
Polar Surface Area:
95.56
HBA:
9
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.46
DETAILS
CLOSE
ALA1096274 Name:
3-(benzo[d]thiazol-2-yl)-1-butyl-6-propylpyrimido[
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Mol. Formula:
C19H20N6O2S
M.W.:
396.48
Type:
Small molecule
AlogP:
2.79
Polar Surface Area:
95.56
HBA:
9
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.50
DETAILS
CLOSE
ALA1097961 Name:
3-(benzo[d]thiazol-2-yl)-1-butyl-6-ethylpyrimido[5
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Mol. Formula:
C18H18N6O2S
M.W.:
382.45
Type:
Small molecule
AlogP:
2.40
Polar Surface Area:
95.56
HBA:
9
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.53
DETAILS
CLOSE
ALA2298969 Name:
(S,E)-N-(3-ethyl-1H-indol-1-yl)-7-methoxytetradec-
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Mol. Formula:
C25H38N2O2
M.W.:
398.59
Type:
Small molecule
AlogP:
6.38
Polar Surface Area:
43.26
HBA:
3
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
14
Passes Ro3:
N
QED Weighted:
0.30
DETAILS
CLOSE
ALA2283040 Name:
2-(3-(4-(2-(4-(4-nitrophenyl)piperazin-1-yl)-2-oxo
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Mol. Formula:
C32H31N5O4
M.W.:
549.63
Type:
Small molecule
AlogP:
4.62
Polar Surface Area:
99.89
HBA:
6
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.23
DETAILS
CLOSE
ALA2283037 Name:
(E)-N-(2-hydroxyethyl)-N-{4-[3-(3-oxo-1Hpyrrolo[3,
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Mol. Formula:
C24H23N3O3
M.W.:
401.47
Type:
Small molecule
AlogP:
2.56
Polar Surface Area:
82.53
HBA:
4
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA2283034 Name:
(E)-N-{3-[4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)phenyl
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Mol. Formula:
C26H25N3O2
M.W.:
411.51
Type:
Small molecule
AlogP:
4.07
Polar Surface Area:
53.51
HBA:
3
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA2283031 Name:
(E)-2-(3-(4-(2-(4-(4-methoxyphenyl)piperazin-1-yl)
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Mol. Formula:
C33H32N4O3
M.W.:
532.64
Type:
Small molecule
AlogP:
4.80
Polar Surface Area:
65.98
HBA:
5
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA2283029 Name:
(E)-N-{4-[3-(3-oxo-1H-pyrrolo[3,4-b]quinolin-2(3H)
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Mol. Formula:
C22H18N2O3
M.W.:
358.40
Type:
Small molecule
AlogP:
3.53
Polar Surface Area:
70.50
HBA:
3
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.76
DETAILS
CLOSE
ALA4548905 Name:
(E)-16-(3'-nitrobenzylidene)-3-hydroxy-2-methoxyes
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Mol. Formula:
C26H27NO5
M.W.:
433.50
Type:
Unknown
AlogP:
5.43
Polar Surface Area:
89.67
HBA:
5
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.40
DETAILS
CLOSE
ALA4546522 Name:
(2'E)-1-(3,17beta-dihydroxy-1,3,5(10)-estratrienyl
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Mol. Formula:
C27H29ClO3
M.W.:
436.98
Type:
Unknown
AlogP:
6.16
Polar Surface Area:
57.53
HBA:
3
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.45
DETAILS
CLOSE
ALA4550270 Name:
(2'E)-1-(3,17beta-dihydroxy-1,3,5(10)-estratrienyl
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Mol. Formula:
C34H36O4
M.W.:
508.66
Type:
Unknown
AlogP:
7.08
Polar Surface Area:
66.76
HBA:
4
HBD:
2
#RO5 Violations:
2
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.28
DETAILS
CLOSE
ALA4549246 Name:
(E)-3-(4-(3-(4-chlorophenyl)acryloyl)phenoxy)propy
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Mol. Formula:
C24H26ClNO2S2
M.W.:
460.06
Type:
Unknown
AlogP:
6.51
Polar Surface Area:
29.54
HBA:
4
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.19
DETAILS
CLOSE
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