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ALA3660191 Name:
US8598206, Table 6, 2
Mol. Formula:
C34H45N7O4S
M.W.:
647.85
Type:
Small molecule
AlogP:
2.76
Polar Surface Area:
179.16
HBA:
7
HBD:
6
#RO5 Violations:
2
#Rotatable Bonds:
17
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
CLOSE
ALA3660180 Name:
US8598206, Table 6, 13
Mol. Formula:
C36H54N8O5S
M.W.:
710.95
Type:
Small molecule
AlogP:
2.51
Polar Surface Area:
189.82
HBA:
7
HBD:
6
#RO5 Violations:
2
#Rotatable Bonds:
16
Passes Ro3:
N
QED Weighted:
0.11
DETAILS
CLOSE
ALA3660178 Name:
US8598206, Table 6, 11
Mol. Formula:
C36H53N7O6S
M.W.:
711.93
Type:
Small molecule
AlogP:
2.00
Polar Surface Area:
195.81
HBA:
8
HBD:
6
#RO5 Violations:
2
#Rotatable Bonds:
18
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
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ALA2417910 Name:
2-(2-(3-carbamoylphenylcarbamoyl)-6-methoxypyridin
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Mol. Formula:
C28H30N4O7
M.W.:
534.57
Type:
Small molecule
AlogP:
2.94
Polar Surface Area:
180.94
HBA:
7
HBD:
5
#RO5 Violations:
1
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.28
DETAILS
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ALA2417909 Name:
2-(2-(2-amino-1H-benzo[d]imidazol-6-ylcarbamoyl)-6
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Mol. Formula:
C27H28N6O5
M.W.:
516.56
Type:
Small molecule
AlogP:
3.94
Polar Surface Area:
172.32
HBA:
7
HBD:
5
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.25
DETAILS
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ALA2417908 Name:
2-(2-(2-amino-1H-benzo[d]imidazol-6-ylcarbamoyl)-6
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Mol. Formula:
C28H30N6O6
M.W.:
546.58
Type:
Small molecule
AlogP:
3.30
Polar Surface Area:
192.55
HBA:
8
HBD:
6
#RO5 Violations:
2
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.19
DETAILS
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ALA2417907 Name:
2-(2-(1-aminoisoquinolin-6-ylcarbamoyl)-6-methoxyp
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Mol. Formula:
C29H29N5O5
M.W.:
527.58
Type:
Small molecule
AlogP:
4.61
Polar Surface Area:
156.53
HBA:
7
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.27
DETAILS
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ALA2417906 Name:
2-(2-(1-aminoisoquinolin-6-ylcarbamoyl)-6-methoxyp
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Mol. Formula:
C30H31N5O6
M.W.:
557.61
Type:
Small molecule
AlogP:
3.97
Polar Surface Area:
176.76
HBA:
8
HBD:
5
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
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ALA2417905 Name:
2-(2-(4-carbamimidoylphenylcarbamoyl)-6-methoxypyr
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Mol. Formula:
C27H29N5O5
M.W.:
503.56
Type:
Small molecule
AlogP:
3.77
Polar Surface Area:
167.49
HBA:
6
HBD:
5
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.23
DETAILS
CLOSE
ALA2417904 Name:
2-(2-(4-carbamimidoylphenylcarbamoyl)-6-methoxypyr
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Mol. Formula:
C28H31N5O6
M.W.:
533.59
Type:
Small molecule
AlogP:
3.13
Polar Surface Area:
187.72
HBA:
7
HBD:
6
#RO5 Violations:
2
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.18
DETAILS
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ALA271857 Name:
DABCYL-Arg-Arg-Ile-Asn-Arg-Glu(EDANS)-NH2
Mol. Formula:
C60H88N22O12S
M.W.:
1341.57
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
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ALA271633 Name:
(S)-2-[(2S,3S)-2-((S)-2-{(S)-2-[4-(4-dimethylamino
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Mol. Formula:
C37H56N14O7
M.W.:
808.95
Type:
Small molecule
AlogP:
0.25
Polar Surface Area:
348.55
HBA:
11
HBD:
12
#RO5 Violations:
3
#Rotatable Bonds:
24
Passes Ro3:
N
QED Weighted:
0.03
DETAILS
CLOSE
ALA446366 Name:
(2S,3S)-2-((S)-2-{(S)-2-[4-(4-dimethylamino-phenyl
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Mol. Formula:
C33H50N12O5
M.W.:
694.84
Type:
Small molecule
AlogP:
1.89
Polar Surface Area:
276.36
HBA:
9
HBD:
10
#RO5 Violations:
2
#Rotatable Bonds:
20
Passes Ro3:
N
QED Weighted:
0.04
DETAILS
CLOSE
ALA257535 Name:
(S)-2-{(S)-2-[4-(4-dimethylamino-phenylazo)-benzoy
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Mol. Formula:
C27H39N11O4
M.W.:
581.68
Type:
Small molecule
AlogP:
1.36
Polar Surface Area:
247.26
HBA:
8
HBD:
9
#RO5 Violations:
2
#Rotatable Bonds:
16
Passes Ro3:
N
QED Weighted:
0.06
DETAILS
CLOSE
ALA429917 Name:
DABCYL-RRINR-Glu-EDANS
Mol. Formula:
C60H87N21O13S
M.W.:
1342.56
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA257527 Name:
(S)-3-[(2S,3S)-2-((S)-2-{(S)-2-[4-(4-dimethylamino
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Mol. Formula:
C49H67N15O10S
M.W.:
1058.24
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA405341 Name:
5-{2-[(2S,3S)-2-((S)-2-{(S)-2-[4-(4-dimethylamino-
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Mol. Formula:
C45H62N14O7S
M.W.:
943.15
Type:
Small molecule
AlogP:
3.44
Polar Surface Area:
334.56
HBA:
12
HBD:
12
#RO5 Violations:
3
#Rotatable Bonds:
25
Passes Ro3:
N
QED Weighted:
0.01
DETAILS
CLOSE
ALA429606 Name:
(S)-2-{(S)-3-carbamoyl-2-[(2S,3S)-2-((S)-2-{(S)-2-
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Mol. Formula:
C43H68N18O8
M.W.:
965.13
Type:
Small molecule
AlogP:
-1.00
Polar Surface Area:
439.55
HBA:
13
HBD:
16
#RO5 Violations:
3
#Rotatable Bonds:
30
Passes Ro3:
N
QED Weighted:
0.02
DETAILS
CLOSE
ALA227990 Name:
N-[(4-chloro-1-guanidino-7-isoquinolinyl)sulphonyl
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Mol. Formula:
C15H16ClN5O4S
M.W.:
397.84
Type:
Small molecule
AlogP:
1.03
Polar Surface Area:
151.97
HBA:
5
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.51
DETAILS
CLOSE
ALA228170 Name:
1-{[(4-chloro-1-guanidino-7-isoquinolinyl)sulphony
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Mol. Formula:
C15H16ClN5O4S
M.W.:
397.84
Type:
Small molecule
AlogP:
1.08
Polar Surface Area:
160.76
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.43
DETAILS
CLOSE
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