Compounds

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
64.63

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA3114588

Name:
4-((4-Chlorophenyl)amino)-2,2-dimethyl-3,4-dihydro
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Mol. Formula:
C21H18ClNO3

M.W.:
367.83

19 activity values

14 unique targets

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3114587

Name:
4-((4-Iodophenyl)amino)-2,2-dimethyl-3,4-dihydro-2
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Mol. Formula:
C21H18INO3

M.W.:
459.28

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3114586

Name:
4-((4-Bromophenyl)amino)-2,2-dimethyl-3,4-dihydro-
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Mol. Formula:
C21H18BrNO3

M.W.:
412.28

Type:
Small molecule

AlogP:
4.76

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3114585

Name:
2,2-Dimethyl-4-((4-nitrophenyl)amino)-3,4-dihydro-
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Mol. Formula:
C21H18N2O5

M.W.:
378.38

Type:
Small molecule

AlogP:
3.91

Polar Surface Area:
98.54

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3114584

Name:
2-Bromo-3-(((1-(1,4-dioxo-1,4-dihydronaphthalen-2-
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Mol. Formula:
C23H13BrN4O4

M.W.:
489.29

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
111.02

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3114583

Name:
2-Chloro-3-(((1-(1,4-dioxo-1,4-dihydronaphthalen-2
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Mol. Formula:
C23H13ClN4O4

M.W.:
444.83

Type:
Small molecule

AlogP:
2.82

Polar Surface Area:
111.02

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3114582

Name:
2-((1-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)-1H-1,
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Mol. Formula:
C23H14N4O4

M.W.:
410.39

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
111.02

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3114581

Name:
(2S,3S,4R,5S)-2-(Acetoxymethyl)-6-(4-(((1,4-dioxo-
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Mol. Formula:
C27H28N4O11

M.W.:
584.54

Type:
Small molecule

AlogP:
0.59

Polar Surface Area:
191.31

HBA:
15

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3114580

Name:
(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-(4-(((3-bromo-1,
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Mol. Formula:
C27H27BrN4O11

M.W.:
663.43

Type:
Small molecule

AlogP:
1.31

Polar Surface Area:
191.31

HBA:
15

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3114424

Name:
2-(4-(4-(((3-Chloro-1,4-dioxo-1,4-dihydronaphthale
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Mol. Formula:
C25H20ClN5O4

M.W.:
489.92

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
114.26

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3114423

Name:
2,2-Dimethyl-3-(phenylthio)-2,3-dihydronaphtho[2,3
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Mol. Formula:
C20H16O3S

M.W.:
336.41

Type:
Small molecule

AlogP:
4.29

Polar Surface Area:
43.37

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3114422

Name:
2,2-Dimethyl-4-(phenylthio)-3,4-dihydro-2Hbenzo[g]
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Mol. Formula:
C21H18O3S

M.W.:
350.44

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
43.37

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3114421

Name:
4-((3-Bromophenyl)amino)-2,2-dimethyl-3,4-dihydro-
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Mol. Formula:
C21H18BrNO3

M.W.:
412.28

Type:
Small molecule

AlogP:
4.76

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3114420

Name:
2,2-Dimethyl-4-((3-nitrophenyl)amino)-3,4-dihydro-
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Mol. Formula:
C21H18N2O5

M.W.:
378.38

Type:
Small molecule

AlogP:
3.91

Polar Surface Area:
98.54

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3114419

Name:
4-((3-Fluorophenyl)amino)-2,2-dimethyl-3,4-dihydro
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Mol. Formula:
C21H18FNO3

M.W.:
351.38

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA2448482

Name:
hexadecasodium 6,7,15,16,24,25,33,34-octakis(3,5-d
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Mol. Formula:
C96H34N8Na16O40Zn

M.W.:
2372.57

4 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2373150

Name:
6,7,15,16,24,25,33,34-octakis(3,5-dicarboxyphenoxy
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Mol. Formula:
C96H48N8O40Zn

M.W.:
2018.85

4 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2146080

Name:
heptasodium 6,7,15,16,24,25,33,34-octakis(3-carbox
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Mol. Formula:
C96H39N8Na9O40Zn

M.W.:
2216.68

4 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2112530

Name:
2-Oxo-selenazolidine-4-carboxylic acid

Mol. Formula:
C4H5NO3Se

M.W.:
194.05

2 activity values