Compounds

Type:
Unknown

AlogP:
1.35

Polar Surface Area:
90.13

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5084886

Name:
5-(Hydroxymethyl)-3-(propan-2-ylidene)-5-((4-p-tol
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Mol. Formula:
C18H21N3O3

M.W.:
327.38

Type:
Unknown

AlogP:
2.27

Polar Surface Area:
77.24

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5077794

Name:
5-(Hydroxymethyl)-5-(((5-methylisoxazol-3-yl)oxy)m
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Mol. Formula:
C13H17NO5

M.W.:
267.28

Type:
Unknown

AlogP:
1.38

Polar Surface Area:
81.79

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4168982

Name:
(E)-(2-(Hydroxymethyl)-4-((1-methyl-5-nitro-1H-ind
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Mol. Formula:
C21H24N2O7

M.W.:
416.43

3 unique targets

Type:
Small molecule

AlogP:
2.74

Polar Surface Area:
120.90

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4164472

Name:
(Z)-(2-(Hydroxymethyl)-4-((1-methyl-5-nitro-1H-ind
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Mol. Formula:
C21H24N2O7

M.W.:
416.43

3 unique targets

Type:
Small molecule

AlogP:
2.74

Polar Surface Area:
120.90

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3393741

Name:
((E)-2-(Hydroxymethyl)-4-(3-methylbutylidene)-5-ox
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Mol. Formula:
C29H48O5

M.W.:
476.70

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.99

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3393654

Name:
((Z)-2-(Hydroxymethyl)-4-(3-methylbutylidene)-5-ox
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Mol. Formula:
C29H48O5

M.W.:
476.70

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.99

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3310283

Name:
1-(3-(2-aminoethyl)-5-(3-(trifluoromethyl)-1H-pyra
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Mol. Formula:
C19H16F3N5

M.W.:
371.37

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
91.38

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3310282

Name:
3-(1-cyanocyclopropyl)-5-(3-(trifluoromethyl)-1H-p
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Mol. Formula:
C21H17F3N4O2

M.W.:
414.39

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
91.66

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3310281

Name:
1-(3-(2-methoxyethyl)-5-(3-(trifluoromethyl)-1H-py
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Mol. Formula:
C20H17F3N4O

M.W.:
386.38

Type:
Small molecule

AlogP:
4.39

Polar Surface Area:
74.59

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3310280

Name:
1-(3-(2,2-difluoroethyl)-5-(3-(trifluoromethyl)-1H
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Mol. Formula:
C19H13F5N4

M.W.:
392.33

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
65.36

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3310279

Name:
1-(3-(2-fluoroethyl)-5-(3-(trifluoromethyl)-1H-pyr
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Mol. Formula:
C19H14F4N4

M.W.:
374.34

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
65.36

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3310278

Name:
1-(3-ethyl-5-(3-(trifluoromethyl)-1H-pyrazolo[3,4-
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Mol. Formula:
C19H15F3N4

M.W.:
356.35

Type:
Small molecule

AlogP:
4.76

Polar Surface Area:
65.36

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3261358

Name:
(4S,7S,10S,13S,16S,19S)-4,23-diamino-19-((S)-2-((1
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Cas Number:
182683-50-7

Mol. Formula:
C37H65N9O13

M.W.:
843.98

Type:
Protein

AlogP:
-3.61

Polar Surface Area:
362.01

HBA:
13

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
26

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA3261357

Name:
5-(benzo[d][1,3]dioxol-5-ylmethylene)-1-benzylpyri
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Mol. Formula:
C19H14N2O5

M.W.:
350.33

Type:
Small molecule

AlogP:
2.08

Polar Surface Area:
84.94

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3261356

Name:
(6S,9S,12S,15S,18S,21S,24S)-1,29-diamino-24-((2S,3
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Mol. Formula:
C79H149N37O20

M.W.:
1937.30

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3261355

Name:
9-amino-N-(2,3-dichlorophenyl)-2,3-dihydro-[1,4]di
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Mol. Formula:
C20H13Cl2N3O3S

M.W.:
446.32

Type:
Small molecule

AlogP:
5.36

Polar Surface Area:
86.47

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3261354

Name:
9-amino-N-(3-chlorophenyl)-2,3-dihydro-[1,4]dioxin
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Mol. Formula:
C20H14ClN3O3S

M.W.:
411.87

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
86.47

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3261353

Name:
2-(1-(3-(9-amino-2,3-dihydro-[1,4]dioxino[2,3-g]th
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Mol. Formula:
C24H20N4O6S

M.W.:
492.51

Type:
Small molecule

AlogP:
3.88

Polar Surface Area:
145.36

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3261352

Name:
9-amino-N-(3-(1-(methoxyimino)ethyl)phenyl)-2,3-di
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Mol. Formula:
C23H20N4O4S

M.W.:
448.50