Compounds

ALA4098180

Name:
3-Cyano-4-methyl-2-oxo-2H-chromen-7-yl methanesulf
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Mol. Formula:
C12H9NO5S

M.W.:
279.27

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.31

Polar Surface Area:
97.37

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4095459

Name:
4-Methyl-2-oxo-2H-chromene-7,8-diyl bis(octane-1-s
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Mol. Formula:
C26H40O8S2

M.W.:
544.73

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.24

Polar Surface Area:
116.95

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4094534

Name:
3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl 2,5-dichlo
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Mol. Formula:
C16H9Cl3O5S

M.W.:
419.67

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.83

Polar Surface Area:
73.58

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4103420

Name:
3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl 4-methoxyb
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Mol. Formula:
C17H13ClO6S

M.W.:
380.81

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
82.81

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4103223

Name:
3-Cyano-4-methyl-2-oxo-2H-chromen-7-yl 4-methoxybe
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Mol. Formula:
C18H13NO6S

M.W.:
371.37

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
106.60

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4103132

Name:
3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl benzenesul
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Mol. Formula:
C16H11ClO5S

M.W.:
350.78

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
73.58

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4102650

Name:
4-Methyl-8-nitro-2-oxo-2H-chromen-7-yl butane-1-su
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Mol. Formula:
C20H19NO7S

M.W.:
417.44

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
116.72

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4102277

Name:
3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl octane-1-s
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Mol. Formula:
C18H23ClO5S

M.W.:
386.90

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.82

Polar Surface Area:
73.58

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4101742

Name:
4-Methyl-2-oxo-2H-chromene-7,8-diyl bis(4-propyl b
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Mol. Formula:
C28H28O8S2

M.W.:
556.66

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.54

Polar Surface Area:
116.95

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4100010

Name:
3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl 4-chlorobe
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Mol. Formula:
C16H10Cl2O5S

M.W.:
385.22

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
73.58

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4094013

Name:
4-Methyl-2-oxo-2H-chromene-7,8-diyl bis(4-chlorobe
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Mol. Formula:
C22H14Cl2O8S2

M.W.:
541.39

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.94

Polar Surface Area:
116.95

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4093867

Name:
4-Methyl-2-oxo-2H-chromen-7-yl 4-chloro-3-nitro be
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Mol. Formula:
C16H10ClNO7S

M.W.:
395.78

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
116.72

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4091160

Name:
3-Cyano-4-methyl-2-oxo-2H-chromen-7-yl 3-nitrobenz
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Mol. Formula:
C17H10N2O7S

M.W.:
386.34

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
140.51

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4088028

Name:
4-Methyl-2-oxo-2H-chromene-7,8-diyl dibenzene sulf
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Mol. Formula:
C22H16O8S2

M.W.:
472.50

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.64

Polar Surface Area:
116.95

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4087225

Name:
4-Methyl-2-oxo-2H-chromene-7,8-diyl bis(2,5-dichlo
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Mol. Formula:
C22H12Cl4O8S2

M.W.:
610.28

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.25

Polar Surface Area:
116.95

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4087161

Name:
(S)-3-hydroxypropyl 6-chloro-4-(1-cyclopropylethyl
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Mol. Formula:
C20H20Cl3F2N3O5

M.W.:
526.75

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.43

Polar Surface Area:
93.89

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4086809

Name:
3-Cyano-4-methyl-2-oxo-2H-chromen-7-yl benzene sul
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Mol. Formula:
C17H11NO5S

M.W.:
341.34

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.74

Polar Surface Area:
97.37

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4086241

Name:
4-Methyl-8-nitro-2-oxo-2H-chromen-7-yl 4-chloro-3-
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Mol. Formula:
C16H9ClN2O9S

M.W.:
440.77

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
159.86

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4090465

Name:
3-Cyano-4-methyl-2-oxo-2H-chromen-7-yl octane-1-su
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Mol. Formula:
C19H23NO5S

M.W.:
377.46

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.04

Polar Surface Area:
97.37

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4073985

Name:
3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl methanesul
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Mol. Formula:
C11H9ClO5S

M.W.:
288.71

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.09

Polar Surface Area:
73.58

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS