Compounds

Type:
Unknown

AlogP:
3.45

Polar Surface Area:
80.32

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4742771

Name:
4-chloro-N'-(2-(quinolin-2-ylthio)acetyl)benzohydr
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Cas Number:
326921-25-9

Mol. Formula:
C18H14ClN3O2S

M.W.:
371.85

14 activity values

3 unique targets

Type:
Unknown

AlogP:
3.44

Polar Surface Area:
71.09

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4742226

Name:
4-chloro-N'-(2-(6-fluoroquinolin-2-ylthio)acetyl)b
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Mol. Formula:
C18H13ClFN3O2S

M.W.:
389.84

3 activity values

Type:
Unknown

AlogP:
3.58

Polar Surface Area:
71.09

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4588020

Name:
3-(3,6-dimethylcarbazol-9-yl)propanoic acid

Mol. Formula:
C17H17NO2

M.W.:
267.33

Type:
Unknown

AlogP:
3.89

Polar Surface Area:
42.23

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4585877

Name:
3-(3,6-dichlorocarbazol-9-yl)propanenitrile

Cas Number:
300816-41-5

Mol. Formula:
C15H10Cl2N2

M.W.:
289.17

Type:
Unknown

AlogP:
5.01

Polar Surface Area:
28.72

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4578161

Name:
3-(3,6-dichlorocarbazol-9-yl)propane-1,2-diol

Mol. Formula:
C15H13Cl2NO2

M.W.:
310.18

Type:
Unknown

AlogP:
3.45

Polar Surface Area:
45.39

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4571960

Name:
2,7-dichloro-10-[2-(1H-yl)ethyl]spiro[acridine-9,4
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Mol. Formula:
C20H19Cl2N5O

M.W.:
416.31

Type:
Unknown

AlogP:
4.30

Polar Surface Area:
66.93

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4569038

Name:
3-(2-chlorophenothiazin-10-yl)propanenitrile

Cas Number:
4414-83-9

Mol. Formula:
C15H11ClN2S

M.W.:
286.79

Type:
Unknown

AlogP:
4.86

Polar Surface Area:
27.03

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4564575

Name:
3-(3-bromo-6-methylcarbazol-9-yl)propanoic acid

Mol. Formula:
C16H14BrNO2

M.W.:
332.20

Type:
Unknown

AlogP:
4.34

Polar Surface Area:
42.23

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4557724

Name:
3-(3,6-difluorocarbazol-9-yl)propanoic acid

Mol. Formula:
C15H11F2NO2

M.W.:
275.25

Type:
Unknown

AlogP:
3.55

Polar Surface Area:
42.23

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4557261

Name:
3-(3,7-dichloro-phenothiazin-10-yl)propanoic acid

Mol. Formula:
C15H11Cl2NO2S

M.W.:
340.23

2 activity values

Type:
Unknown

AlogP:
5.07

Polar Surface Area:
40.54

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3139687

Name:
(E)-2-carboxy-3-(3,4-dihydroxyphenyl)prop-2-en-1-a
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Mol. Formula:
C10H11NO4

M.W.:
209.20

Type:
Small molecule

AlogP:
0.52

Polar Surface Area:
103.78

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3125598

Name:
(E)-3-phenylprop-2-ynyl 2-cyano-3-(3,4-dihydroxyph
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Mol. Formula:
C19H13NO4

M.W.:
319.32

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
90.55

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3125597

Name:
(E)-(3-phenyloxiran-2-yl)methyl 2-cyano-3-(3,4-dih
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Mol. Formula:
C19H15NO5

M.W.:
337.33

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
103.08

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3125596

Name:
(E)-2,3-dihydroxy-3-phenylpropyl 2-cyano-3-(3,4-di
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Mol. Formula:
C19H17NO6

M.W.:
355.35

Type:
Small molecule

AlogP:
1.64

Polar Surface Area:
131.01

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3125595

Name:
4-((E)-3-(cinnamyloxy)-2-cyano-3-oxoprop-1-enyl)-1
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Mol. Formula:
C23H19NO6

M.W.:
405.41

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
102.69

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3125592

Name:
(2E,6E)-2-(3,4-dihydroxybenzylidene)-3-oxo-7-pheny
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Mol. Formula:
C20H17NO3

M.W.:
319.36

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
81.32

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3125591

Name:
(E)-N-cinnamyl-2-cyano-3-(3,4-dihydroxyphenyl)acry
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Mol. Formula:
C19H16N2O3

M.W.:
320.35

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
93.35

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3125590

Name:
(E)-S-cinnamyl 2-cyano-3-(3,4-dihydroxyphenyl)prop
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Mol. Formula:
C19H15NO3S

M.W.:
337.40

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
81.32

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3125589

Name:
(E)-2-carboxy-3-(3,4-dihydroxyphenyl)prop-2-en-1-a
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Mol. Formula:
C10H12ClNO4

M.W.:
245.66